(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;cis-(1R,3S)-1-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;bis(sulfur dioxide);hydrochloride

C66H77Cl3F5N11O9S2 — CID 159524298

About (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;cis-(1R,3S)-1-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;bis(sulfur dioxide);hydrochloride

(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;cis-(1R,3S)-1-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;bis(sulfur dioxide);hydrochloride (PubChem CID 159524298) has the molecular formula C66H77Cl3F5N11O9S2 and a molecular weight of 1434.90 g/mol. Its IUPAC name is (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;cis-(1R,3S)-1-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;bis(sulfur dioxide);hydrochloride.

Molecular Properties

• Compound Name: (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;cis-(1R,3S)-1-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;bis(sulfur dioxide);hydrochloride
• PubChem CID: 159524298
• Molecular Formula: C66H77Cl3F5N11O9S2
• Molecular Weight: 1434.90 g/mol
• Exact Mass: 1432.44
• IUPAC Name: (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;cis-(1R,3S)-1-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;bis(sulfur dioxide);hydrochloride
• SMILES: C.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)O.Cl.N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1)[C@H]1CCC(F)(F)C1.O=S=O.O=S=O.[2H]CF
• InChI: InChI=1S/C30H30ClF2N5O.C24H24ClN5.C10H15F2NO4.CH3F.CH4.ClH.2O2S/c31-25-17-34-29(36-21-8-6-7-20(15-21)35-28(39)19-13-14-30(32,33)16-19)37-27(25)24-18-38(22-9-2-1-3-10-22)26-12-5-4-11-23(24)26;25-21-14-27-24(28-17-8-6-7-16(26)13-17)29-23(21)20-15-30(18-9-2-1-3-10-18)22-12-5-4-11-19(20)22;1-9(2,3)17-8(16)13-5-10(11,12)4-6(13)7(14)15;1-2;;;2*1-3-2/h1-5,9-12,17-21H,6-8,13-16H2,(H,35,39)(H,34,36,37);1-5,9-12,14-17H,6-8,13,26H2,(H,27,28,29);6H,4-5H2,1-3H3,(H,14,15);1H3;1H4;1H;;/t19-,20-,21+;16-,17+;6-;;;;;/m000...../s1/i;;;1D
• InChIKey: YUZBDJGIMBQGFQ-ZLVZZSLASA-N
• XLogP: 14.46
• TPSA: 275.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1434.90
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;cis-(1R,3S)-1-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;bis(sulfur dioxide);hydrochloride?

The IUPAC name of (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;cis-(1R,3S)-1-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;bis(sulfur dioxide);hydrochloride (CID 159524298) is (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;cis-(1R,3S)-1-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;bis(sulfur dioxide);hydrochloride.

What is the SMILES notation for (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;cis-(1R,3S)-1-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;bis(sulfur dioxide);hydrochloride?

The canonical SMILES for (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;cis-(1R,3S)-1-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;bis(sulfur dioxide);hydrochloride is C.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)O.Cl.N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(-c4ccccc4)c4ccccc34)n2)C1)[C@H]1CCC(F)(F)C1.O=S=O.O=S=O.[2H]CF.

What is the InChIKey of (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;cis-(1R,3S)-1-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;bis(sulfur dioxide);hydrochloride?

The InChIKey is YUZBDJGIMBQGFQ-ZLVZZSLASA-N. The full InChI is InChI=1S/C30H30ClF2N5O.C24H24ClN5.C10H15F2NO4.CH3F.CH4.ClH.2O2S/c31-25-17-34-29(36-21-8-6-7-20(15-21)35-28(39)19-13-14-30(32,33)16-19)37-27(25)24-18-38(22-9-2-1-3-10-22)26-12-5-4-11-23(24)26;25-21-14-27-24(28-17-8-6-7-16(26)13-17)29-23(21)20-15-30(18-9-2-1-3-10-18)22-12-5-4-11-19(20)22;1-9(2,3)17-8(16)13-5-10(11,12)4-6(13)7(14)15;1-2;;;2*1-3-2/h1-5,9-12,17-21H,6-8,13-16H2,(H,35,39)(H,34,36,37);1-5,9-12,14-17H,6-8,13,26H2,(H,27,28,29);6H,4-5H2,1-3H3,(H,14,15);1H3;1H4;1H;;/t19-,20-,21+;16-,17+;6-;;;;;/m000...../s1/i;;;1D;;;;.

What are the key properties of (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;cis-(1R,3S)-1-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;bis(sulfur dioxide);hydrochloride?

(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;cis-(1R,3S)-1-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;bis(sulfur dioxide);hydrochloride has a molecular weight of 1434.90 g/mol, XLogP of 14.46, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide;cis-(1R,3S)-1-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;bis(sulfur dioxide);hydrochloride is sourced from PubChem (CID 159524298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).