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

C48H53Cl3F4N10O2 — CID 160520391

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

bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);hydrochloride (PubChem CID 160520391) has the molecular formula C48H53Cl3F4N10O2 and a molecular weight of 984.37 g/mol. Its IUPAC name is bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);hydrochloride.

Molecular Properties

• Compound Name: bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);hydrochloride
• PubChem CID: 160520391
• Molecular Formula: C48H53Cl3F4N10O2
• Molecular Weight: 984.37 g/mol
• Exact Mass: 982.34
• IUPAC Name: bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);hydrochloride
• SMILES: Cl.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
• InChI: InChI=1S/2C24H26ClF2N5O.ClH/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);1H/t2*14-,15+,16-;/m11./s1
• InChIKey: ZMDXEBXJNYGBMH-PTUXSWLQSA-N
• XLogP: 11.53
• TPSA: 165.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.37
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);hydrochloride?

The IUPAC name of bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);hydrochloride (CID 160520391) is bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);hydrochloride.

What is the SMILES notation for bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);hydrochloride?

The canonical SMILES for bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);hydrochloride is Cl.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 bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);hydrochloride?

The InChIKey is ZMDXEBXJNYGBMH-PTUXSWLQSA-N. The full InChI is InChI=1S/2C24H26ClF2N5O.ClH/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);1H/t2*14-,15+,16-;/m11./s1.

What are the key properties of bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);hydrochloride?

bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);hydrochloride has a molecular weight of 984.37 g/mol, XLogP of 11.53, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1R)-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide);hydrochloride is sourced from PubChem (CID 160520391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).