4-[[4-[2-chloro-3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methylamino]cyclohexane-1-carboxylic acid

C48H53ClF2N8O8 — CID 170645384

About 4-[[4-[2-chloro-3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methylamino]cyclohexane-1-carboxylic acid

4-[[4-[2-chloro-3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 170645384) has the molecular formula C48H53ClF2N8O8 and a molecular weight of 943.45 g/mol. Its IUPAC name is 4-[[4-[2-chloro-3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-chloro-3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methylamino]cyclohexane-1-carboxylic acid
• PubChem CID: 170645384
• Molecular Formula: C48H53ClF2N8O8
• Molecular Weight: 943.45 g/mol
• Exact Mass: 942.36
• IUPAC Name: 4-[[4-[2-chloro-3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methylamino]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(-n2ncc3c(-c4cccc(N(C(=O)OC(C)(C)C)c5nc(C(F)F)nc6cc(CNC7CCC(C(=O)O)CC7)cnc56)c4Cl)cccc32)cc(OC)c1CN[C@@H]1CCOC[C@@H]1O
• InChI: InChI=1S/C48H53ClF2N8O8/c1-48(2,3)67-47(63)58(45-42-35(56-44(57-45)43(50)51)18-26(22-54-42)21-52-28-14-12-27(13-15-28)46(61)62)37-11-7-9-31(41(37)49)30-8-6-10-36-32(30)24-55-59(36)29-19-39(64-4)33(40(20-29)65-5)23-53-34-16-17-66-25-38(34)60/h6-11,18-20,22,24,27-28,34,38,43,52-53,60H,12-17,21,23,25H2,1-5H3,(H,61,62)/t27?,28?,34-,38+/m1/s1
• InChIKey: WGIMRSOLUPCMJY-QDXGJCNASA-N
• XLogP: 8.68
• TPSA: 195.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.45
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-chloro-3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methylamino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[4-[2-chloro-3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methylamino]cyclohexane-1-carboxylic acid (CID 170645384) is 4-[[4-[2-chloro-3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methylamino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[2-chloro-3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methylamino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[4-[2-chloro-3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methylamino]cyclohexane-1-carboxylic acid is COc1cc(-n2ncc3c(-c4cccc(N(C(=O)OC(C)(C)C)c5nc(C(F)F)nc6cc(CNC7CCC(C(=O)O)CC7)cnc56)c4Cl)cccc32)cc(OC)c1CN[C@@H]1CCOC[C@@H]1O.

What is the InChIKey of 4-[[4-[2-chloro-3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methylamino]cyclohexane-1-carboxylic acid?

The InChIKey is WGIMRSOLUPCMJY-QDXGJCNASA-N. The full InChI is InChI=1S/C48H53ClF2N8O8/c1-48(2,3)67-47(63)58(45-42-35(56-44(57-45)43(50)51)18-26(22-54-42)21-52-28-14-12-27(13-15-28)46(61)62)37-11-7-9-31(41(37)49)30-8-6-10-36-32(30)24-55-59(36)29-19-39(64-4)33(40(20-29)65-5)23-53-34-16-17-66-25-38(34)60/h6-11,18-20,22,24,27-28,34,38,43,52-53,60H,12-17,21,23,25H2,1-5H3,(H,61,62)/t27?,28?,34-,38+/m1/s1.

What are the key properties of 4-[[4-[2-chloro-3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methylamino]cyclohexane-1-carboxylic acid?

4-[[4-[2-chloro-3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 943.45 g/mol, XLogP of 8.68, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-chloro-3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(difluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170645384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).