N-[(1R,3R)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R,3R)-3-[[5-(aminomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide

C52H60F6N12O3 — CID 157295906

IUPACN-[(1R,3R)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R,3R)-3-[[5-(aminomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide
SMILESCC(=O)NCc1cc(F)c(N[C@@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)nc1-c1c[nH]c2c(F)cc(F)cc12.NCc1cc(F)c(N[C@@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)nc1-c1c[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C27H31F3N6O2.C25H29F3N6O/c1-15(37)31-13-16-9-23(30)26(35-24(16)21-14-32-25-20(21)10-17(28)11-22(25)29)33-18-5-4-6-19(12-18)34-27(38)36-7-2-3-8-36;26-15-9-18-19(13-30-23(18)20(27)10-15)22-14(12-29)8-21(28)24(33-22)31-16-4-3-5-17(11-16)32-25(35)34-6-1-2-7-34/h9-11,14,18-19,32H,2-8,12-13H2,1H3,(H,31,37)(H,33,35)(H,34,38);8-10,13,16-17,30H,1-7,11-12,29H2,(H,31,33)(H,32,35)/t18-,19-;16-,17-/m11/s1
InChIKeyBBIOEFJEYRJSSR-KVFNUQDNSA-N
MW1015.12 g/mol
LogP9.45
Rot. Bonds11

About N-[(1R,3R)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R,3R)-3-[[5-(aminomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide

N-[(1R,3R)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R,3R)-3-[[5-(aminomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide (PubChem CID 157295906) has the molecular formula C52H60F6N12O3 and a molecular weight of 1015.12 g/mol. Its IUPAC name is N-[(1R,3R)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R,3R)-3-[[5-(aminomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,3R)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R,3R)-3-[[5-(aminomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide
PubChem CID157295906
Molecular FormulaC52H60F6N12O3
Molecular Weight1015.12 g/mol
Exact Mass1014.48
IUPAC NameN-[(1R,3R)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R,3R)-3-[[5-(aminomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide
SMILESCC(=O)NCc1cc(F)c(N[C@@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)nc1-c1c[nH]c2c(F)cc(F)cc12.NCc1cc(F)c(N[C@@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)nc1-c1c[nH]c2c(F)cc(F)cc12
InChIInChI=1S/C27H31F3N6O2.C25H29F3N6O/c1-15(37)31-13-16-9-23(30)26(35-24(16)21-14-32-25-20(21)10-17(28)11-22(25)29)33-18-5-4-6-19(12-18)34-27(38)36-7-2-3-8-36;26-15-9-18-19(13-30-23(18)20(27)10-15)22-14(12-29)8-21(28)24(33-22)31-16-4-3-5-17(11-16)32-25(35)34-6-1-2-7-34/h9-11,14,18-19,32H,2-8,12-13H2,1H3,(H,31,37)(H,33,35)(H,34,38);8-10,13,16-17,30H,1-7,11-12,29H2,(H,31,33)(H,32,35)/t18-,19-;16-,17-/m11/s1
InChIKeyBBIOEFJEYRJSSR-KVFNUQDNSA-N
XLogP9.45
TPSA201.22 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.12
LogP ≤ 59.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze N-[(1R,3R)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R,3R)-3-[[5-(aminomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide with MolForge

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Related Compounds

N-[(1R,3S)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 130303763
N-[(1R)-3-[[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]cyclohexyl]pyrrolidine-1-carboxamide
CID 145012800
N-[3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide
CID 76534236
(3R)-N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3-methylpyrrolidine-1-carboxamide
CID 123778503
N-[(1R,3S)-3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]amino]cyclohexyl]cyclopentanecarboxamide
CID 130305793
N-[(1R)-3-[[5-cyano-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-3-carboxamide
CID 145012804
5-amino-N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide
CID 130303863
N-[(1R)-3-[[3,5-difluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide
CID 123333932
N-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methyl-5-oxo-1H-pyrazole-3-carboxamide
CID 130303867
(3S)-N-[(1R,3S)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide
CID 149433107
(3R)-N-[(1S,3R)-3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide
CID 57388490
cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine
CID 145012696

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R,3R)-3-[[5-(aminomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(1R,3R)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R,3R)-3-[[5-(aminomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide (CID 157295906) is N-[(1R,3R)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R,3R)-3-[[5-(aminomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(1R,3R)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R,3R)-3-[[5-(aminomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(1R,3R)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R,3R)-3-[[5-(aminomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide is CC(=O)NCc1cc(F)c(N[C@@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)nc1-c1c[nH]c2c(F)cc(F)cc12.NCc1cc(F)c(N[C@@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)nc1-c1c[nH]c2c(F)cc(F)cc12.
What is the InChIKey of N-[(1R,3R)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R,3R)-3-[[5-(aminomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
The InChIKey is BBIOEFJEYRJSSR-KVFNUQDNSA-N. The full InChI is InChI=1S/C27H31F3N6O2.C25H29F3N6O/c1-15(37)31-13-16-9-23(30)26(35-24(16)21-14-32-25-20(21)10-17(28)11-22(25)29)33-18-5-4-6-19(12-18)34-27(38)36-7-2-3-8-36;26-15-9-18-19(13-30-23(18)20(27)10-15)22-14(12-29)8-21(28)24(33-22)31-16-4-3-5-17(11-16)32-25(35)34-6-1-2-7-34/h9-11,14,18-19,32H,2-8,12-13H2,1H3,(H,31,37)(H,33,35)(H,34,38);8-10,13,16-17,30H,1-7,11-12,29H2,(H,31,33)(H,32,35)/t18-,19-;16-,17-/m11/s1.
What are the key properties of N-[(1R,3R)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R,3R)-3-[[5-(aminomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide?
N-[(1R,3R)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R,3R)-3-[[5-(aminomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide has a molecular weight of 1015.12 g/mol, XLogP of 9.45, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-3-[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide;N-[(1R,3R)-3-[[5-(aminomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]cyclohexyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 157295906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).