N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

C112H114F8N22O5 — CID 158818511

IUPACN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)[C@H](CC(=O)O)Nc1cc(-c2ccccc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.O=C(NC1CCCC(Nc2cc(-c3ccccc3)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)C1)N1CCCC1.O=C(N[C@@H]1CCC[C@H](Nc2cc(-c3ccccc3)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)C1)N1CCCC1.O=C(N[C@H]1CCC[C@@H](Nc2cc(-c3ccccc3)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)C1)N1CCCC1
InChIInChI=1S/3C29H30F2N6O.C25H24F2N4O2/c3*30-19-13-22-23(17-32-27(22)24(31)14-19)28-35-25(18-7-2-1-3-8-18)16-26(36-28)33-20-9-6-10-21(15-20)34-29(38)37-11-4-5-12-37;1-25(2,3)20(12-22(32)33)30-21-11-19(14-7-5-4-6-8-14)29-24(31-21)17-13-28-23-16(17)9-15(26)10-18(23)27/h3*1-3,7-8,13-14,16-17,20-21,32H,4-6,9-12,15H2,(H,34,38)(H,33,35,36);4-11,13,20,28H,12H2,1-3H3,(H,32,33)(H,29,30,31)/t2*20-,21+;;20-/m10.0/s1
InChIKeyIVONRFXOJGRMAV-PICXQNJHSA-N
MW2000.28 g/mol
LogP24.17
Rot. Bonds21

About N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (PubChem CID 158818511) has the molecular formula C112H114F8N22O5 and a molecular weight of 2000.28 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
PubChem CID158818511
Molecular FormulaC112H114F8N22O5
Molecular Weight2000.28 g/mol
Exact Mass1998.92
IUPAC NameN-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)[C@H](CC(=O)O)Nc1cc(-c2ccccc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.O=C(NC1CCCC(Nc2cc(-c3ccccc3)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)C1)N1CCCC1.O=C(N[C@@H]1CCC[C@H](Nc2cc(-c3ccccc3)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)C1)N1CCCC1.O=C(N[C@H]1CCC[C@@H](Nc2cc(-c3ccccc3)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)C1)N1CCCC1
InChIInChI=1S/3C29H30F2N6O.C25H24F2N4O2/c3*30-19-13-22-23(17-32-27(22)24(31)14-19)28-35-25(18-7-2-1-3-8-18)16-26(36-28)33-20-9-6-10-21(15-20)34-29(38)37-11-4-5-12-37;1-25(2,3)20(12-22(32)33)30-21-11-19(14-7-5-4-6-8-14)29-24(31-21)17-13-28-23-16(17)9-15(26)10-18(23)27/h3*1-3,7-8,13-14,16-17,20-21,32H,4-6,9-12,15H2,(H,34,38)(H,33,35,36);4-11,13,20,28H,12H2,1-3H3,(H,32,33)(H,29,30,31)/t2*20-,21+;;20-/m10.0/s1
InChIKeyIVONRFXOJGRMAV-PICXQNJHSA-N
XLogP24.17
TPSA348.72 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002000.28
LogP ≤ 524.17
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[6-[4-[1-[3-[4-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-6-(4-cyclopropylphenyl)pyrimidin-2-yl]-5,7-difluoroindol-1-yl]-2-methylpropan-2-yl]phenyl]-2-(5,7-difluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134272624
(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 134272753
3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 134272894
3-[[2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-[1-[3-[4-[[(2R,3R)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-2-(5,7-difluoro-1H-indol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5,7-difluoroindol-3-yl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138747892
(3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 138747900
2-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-borabicyclo[2.2.2]octane-3-carboxylic acid
CID 142287735
(2S)-6-[2-[(2S,3S)-5-[7-(3-carboxy-2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carbonyl]oxyethyl]-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 142462893
(2S)-2-[[2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]acetyl]amino]-3-phenylpropanoic acid
CID 142462928
4-[7-[(1S,2S)-2-carboxycyclopentyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid
CID 142462988
3-[[6-[3-[4-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-5-phenylpyrrolo[3,2-d]pyrimidin-2-yl]-5-fluoropyrrolo[2,3-b]pyridin-1-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 149591510
tris(6-fluoro-5-[1-(1-methylindol-4-yl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole);6-fluoro-5-piperidin-4-yl-5H-imidazo[5,1-a]isoindole;bis(2,2,2-trifluoroacetic acid)
CID 157849041
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;N-methyl-N-[(1R)-1-phenylethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine;(2R)-2-methyl-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 158068041

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The IUPAC name of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (CID 158818511) is N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is CC(C)(C)[C@H](CC(=O)O)Nc1cc(-c2ccccc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.O=C(NC1CCCC(Nc2cc(-c3ccccc3)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)C1)N1CCCC1.O=C(N[C@@H]1CCC[C@H](Nc2cc(-c3ccccc3)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)C1)N1CCCC1.O=C(N[C@H]1CCC[C@@H](Nc2cc(-c3ccccc3)nc(-c3c[nH]c4c(F)cc(F)cc34)n2)C1)N1CCCC1.
What is the InChIKey of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The InChIKey is IVONRFXOJGRMAV-PICXQNJHSA-N. The full InChI is InChI=1S/3C29H30F2N6O.C25H24F2N4O2/c3*30-19-13-22-23(17-32-27(22)24(31)14-19)28-35-25(18-7-2-1-3-8-18)16-26(36-28)33-20-9-6-10-21(15-20)34-29(38)37-11-4-5-12-37;1-25(2,3)20(12-22(32)33)30-21-11-19(14-7-5-4-6-8-14)29-24(31-21)17-13-28-23-16(17)9-15(26)10-18(23)27/h3*1-3,7-8,13-14,16-17,20-21,32H,4-6,9-12,15H2,(H,34,38)(H,33,35,36);4-11,13,20,28H,12H2,1-3H3,(H,32,33)(H,29,30,31)/t2*20-,21+;;20-/m10.0/s1.
What are the key properties of N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 2000.28 g/mol, XLogP of 24.17, 21 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1S,3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide;(3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-phenylpyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 158818511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).