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

C51H60F2N8O8 — CID 170645414

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

2-[4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid (PubChem CID 170645414) has the molecular formula C51H60F2N8O8 and a molecular weight of 951.08 g/mol. Its IUPAC name is 2-[4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid
• PubChem CID: 170645414
• Molecular Formula: C51H60F2N8O8
• Molecular Weight: 951.08 g/mol
• Exact Mass: 950.45
• IUPAC Name: 2-[4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid
• SMILES: COc1cc(-n2ncc3c(-c4cccc(N(C(=O)OC(C)(C)C)c5nc(C(F)F)nc6cc(CN(C)C7CCC(CC(=O)O)CC7)cnc56)c4C)cccc32)cc(OC)c1CN[C@@H]1CCOC[C@@H]1O
• InChI: InChI=1S/C51H60F2N8O8/c1-29-34(35-11-9-13-41-36(35)26-56-61(41)33-22-43(66-6)37(44(23-33)67-7)25-54-38-18-19-68-28-42(38)62)10-8-12-40(29)60(50(65)69-51(2,3)4)49-46-39(57-48(58-49)47(52)53)20-31(24-55-46)27-59(5)32-16-14-30(15-17-32)21-45(63)64/h8-13,20,22-24,26,30,32,38,42,47,54,62H,14-19,21,25,27-28H2,1-7H3,(H,63,64)/t30?,32?,38-,42+/m1/s1
• InChIKey: JFYLQJDCLZXVRI-YULGWLPRSA-N
• XLogP: 9.07
• TPSA: 186.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.08
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid (CID 170645414) is 2-[4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid.

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

The canonical SMILES for 2-[4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid is COc1cc(-n2ncc3c(-c4cccc(N(C(=O)OC(C)(C)C)c5nc(C(F)F)nc6cc(CN(C)C7CCC(CC(=O)O)CC7)cnc56)c4C)cccc32)cc(OC)c1CN[C@@H]1CCOC[C@@H]1O.

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

The InChIKey is JFYLQJDCLZXVRI-YULGWLPRSA-N. The full InChI is InChI=1S/C51H60F2N8O8/c1-29-34(35-11-9-13-41-36(35)26-56-61(41)33-22-43(66-6)37(44(23-33)67-7)25-54-38-18-19-68-28-42(38)62)10-8-12-40(29)60(50(65)69-51(2,3)4)49-46-39(57-48(58-49)47(52)53)20-31(24-55-46)27-59(5)32-16-14-30(15-17-32)21-45(63)64/h8-13,20,22-24,26,30,32,38,42,47,54,62H,14-19,21,25,27-28H2,1-7H3,(H,63,64)/t30?,32?,38-,42+/m1/s1.

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

2-[4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid has a molecular weight of 951.08 g/mol, XLogP of 9.07, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(difluoromethyl)-4-[3-[1-[4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrido[3,2-d]pyrimidin-7-yl]methyl-methylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 170645414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).