(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide

C48H52Cl2F4N10O2 — CID 160520392

IUPAC(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@@H]1CCC(F)(F)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@H]1CCC(F)(F)C1
InChIInChI=1S/2C24H26ClF2N5O/c2*25-19-13-29-23(32-21(19)18-12-28-20-7-2-1-6-17(18)20)31-16-5-3-4-15(10-16)30-22(33)14-8-9-24(26,27)11-14/h2*1-2,6-7,12-16,28H,3-5,8-11H2,(H,30,33)(H,29,31,32)/t14-,15+,16-;14-,15-,16+/m10/s1
InChIKeyQUERJSVEXSLXRN-JPLOIRKCSA-N
MW947.91 g/mol
LogP11.11
Rot. Bonds10

About (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide

(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide (PubChem CID 160520392) has the molecular formula C48H52Cl2F4N10O2 and a molecular weight of 947.91 g/mol. Its IUPAC name is (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide
PubChem CID160520392
Molecular FormulaC48H52Cl2F4N10O2
Molecular Weight947.91 g/mol
Exact Mass946.36
IUPAC Name(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@@H]1CCC(F)(F)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@H]1CCC(F)(F)C1
InChIInChI=1S/2C24H26ClF2N5O/c2*25-19-13-29-23(32-21(19)18-12-28-20-7-2-1-6-17(18)20)31-16-5-3-4-15(10-16)30-22(33)14-8-9-24(26,27)11-14/h2*1-2,6-7,12-16,28H,3-5,8-11H2,(H,30,33)(H,29,31,32)/t14-,15+,16-;14-,15-,16+/m10/s1
InChIKeyQUERJSVEXSLXRN-JPLOIRKCSA-N
XLogP11.11
TPSA165.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.91
LogP ≤ 511.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide with MolForge

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Related Compounds

4-amino-N-((1S,3R)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexyl)-2-fluorobenzamide
CID 118025248
4-amino-N-((1S,3R)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexyl)-3-fluorobenzamide
CID 118025493
(+/-)-4-amino-N-(3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)-5-fluorocyclohexyl)benzamide
CID 118033993
4-amino-N-((1R,3S,5S)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)-5-fluorocyclohexyl)benzamide
CID 121284459
(5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-one
CID 162667882
(1S,3R)-N-(4-aminophenyl)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexanecarboxamide
CID 118034014
(2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 45138406
N-[2-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 71184943
N-[1-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 71185411
N-[(1S)-1-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 71185412
N-[(1R)-1-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 71204466
N-[2-[4-(4-chloropyrimidin-2-yl)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 75096267

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide?
The IUPAC name of (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide (CID 160520392) is (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide.
What is the SMILES notation for (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide?
The canonical SMILES for (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide is O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@@H]1CCC(F)(F)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@H]1CCC(F)(F)C1.
What is the InChIKey of (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide?
The InChIKey is QUERJSVEXSLXRN-JPLOIRKCSA-N. The full InChI is InChI=1S/2C24H26ClF2N5O/c2*25-19-13-29-23(32-21(19)18-12-28-20-7-2-1-6-17(18)20)31-16-5-3-4-15(10-16)30-22(33)14-8-9-24(26,27)11-14/h2*1-2,6-7,12-16,28H,3-5,8-11H2,(H,30,33)(H,29,31,32)/t14-,15+,16-;14-,15-,16+/m10/s1.
What are the key properties of (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide?
(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide has a molecular weight of 947.91 g/mol, XLogP of 11.11, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;(1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide is sourced from PubChem (CID 160520392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).