3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate;deuterioethane;methane;hydrochloride

C62H73Cl3F4N12O8S2 — CID 160734087

About 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate;deuterioethane;methane;hydrochloride

3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate;deuterioethane;methane;hydrochloride (PubChem CID 160734087) has the molecular formula C62H73Cl3F4N12O8S2 and a molecular weight of 1361.83 g/mol. Its IUPAC name is 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate;deuterioethane;methane;hydrochloride.

Molecular Properties

• Compound Name: 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate;deuterioethane;methane;hydrochloride
• PubChem CID: 160734087
• Molecular Formula: C62H73Cl3F4N12O8S2
• Molecular Weight: 1361.83 g/mol
• Exact Mass: 1359.42
• IUPAC Name: 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate;deuterioethane;methane;hydrochloride
• SMILES: C.CC(C)(C)OC(=O)NCC(F)(F)C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.Cl.NCC(F)(F)C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.[2H]CC
• InChI: InChI=1S/C32H35ClF2N6O5S.C27H27ClF2N6O3S.C2H6.CH4.ClH/c1-31(2,3)46-30(43)37-19-32(34,35)28(42)38-20-10-9-11-21(16-20)39-29-36-17-25(33)27(40-29)24-18-41(26-15-8-7-14-23(24)26)47(44,45)22-12-5-4-6-13-22;28-22-14-32-26(34-18-8-6-7-17(13-18)33-25(37)27(29,30)16-31)35-24(22)21-15-36(23-12-5-4-11-20(21)23)40(38,39)19-9-2-1-3-10-19;1-2;;/h4-8,12-15,17-18,20-21H,9-11,16,19H2,1-3H3,(H,37,43)(H,38,42)(H,36,39,40);1-5,9-12,14-15,17-18H,6-8,13,16,31H2,(H,33,37)(H,32,34,35);1-2H3;1H4;1H/t20-,21+;17-,18+;;;/m00.../s1/i;;1D
• InChIKey: VHWZACSZEVRGPR-NOIDLGLJSA-N
• XLogP: 12.49
• TPSA: 276.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1361.83
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate;deuterioethane;methane;hydrochloride?

The IUPAC name of 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate;deuterioethane;methane;hydrochloride (CID 160734087) is 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate;deuterioethane;methane;hydrochloride.

What is the SMILES notation for 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate;deuterioethane;methane;hydrochloride?

The canonical SMILES for 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate;deuterioethane;methane;hydrochloride is C.CC(C)(C)OC(=O)NCC(F)(F)C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.Cl.NCC(F)(F)C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.[2H]CC.

What is the InChIKey of 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate;deuterioethane;methane;hydrochloride?

The InChIKey is VHWZACSZEVRGPR-NOIDLGLJSA-N. The full InChI is InChI=1S/C32H35ClF2N6O5S.C27H27ClF2N6O3S.C2H6.CH4.ClH/c1-31(2,3)46-30(43)37-19-32(34,35)28(42)38-20-10-9-11-21(16-20)39-29-36-17-25(33)27(40-29)24-18-41(26-15-8-7-14-23(24)26)47(44,45)22-12-5-4-6-13-22;28-22-14-32-26(34-18-8-6-7-17(13-18)33-25(37)27(29,30)16-31)35-24(22)21-15-36(23-12-5-4-11-20(21)23)40(38,39)19-9-2-1-3-10-19;1-2;;/h4-8,12-15,17-18,20-21H,9-11,16,19H2,1-3H3,(H,37,43)(H,38,42)(H,36,39,40);1-5,9-12,14-15,17-18H,6-8,13,16,31H2,(H,33,37)(H,32,34,35);1-2H3;1H4;1H/t20-,21+;17-,18+;;;/m00.../s1/i;;1D;;.

What are the key properties of 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate;deuterioethane;methane;hydrochloride?

3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate;deuterioethane;methane;hydrochloride has a molecular weight of 1361.83 g/mol, XLogP of 12.49, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2-difluoropropanamide;tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate;deuterioethane;methane;hydrochloride is sourced from PubChem (CID 160734087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).