1-[(1R)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-6,8-difluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine

C31H34ClF4N7O — CID 175637276

About 1-[(1R)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-6,8-difluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine

1-[(1R)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-6,8-difluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine (PubChem CID 175637276) has the molecular formula C31H34ClF4N7O and a molecular weight of 632.11 g/mol. Its IUPAC name is 1-[(1R)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-6,8-difluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[(1R)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-6,8-difluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine
• PubChem CID: 175637276
• Molecular Formula: C31H34ClF4N7O
• Molecular Weight: 632.11 g/mol
• Exact Mass: 631.24
• IUPAC Name: 1-[(1R)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-6,8-difluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine
• SMILES: Cc1c(Cl)cc2n[nH]c(C)c2c1-c1c(F)cc2c(N3C[C@H]4CC[C@](C)(C3)N4)nc(OC[C@]3(CN(C)C)CC3(F)F)nc2c1F
• InChI: InChI=1S/C31H34ClF4N7O/c1-15-19(32)9-21-23(16(2)40-41-21)22(15)24-20(33)8-18-26(25(24)34)37-28(44-14-30(13-42(4)5)11-31(30,35)36)38-27(18)43-10-17-6-7-29(3,12-43)39-17/h8-9,17,39H,6-7,10-14H2,1-5H3,(H,40,41)/t17-,29-,30-/m1/s1
• InChIKey: AJOARTRAKKRVDW-JYBCAQAXSA-N
• XLogP: 6.02
• TPSA: 82.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.11
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-6,8-difluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine?

The IUPAC name of 1-[(1R)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-6,8-difluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine (CID 175637276) is 1-[(1R)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-6,8-difluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine.

What is the SMILES notation for 1-[(1R)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-6,8-difluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine?

The canonical SMILES for 1-[(1R)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-6,8-difluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine is Cc1c(Cl)cc2n[nH]c(C)c2c1-c1c(F)cc2c(N3C[C@H]4CC[C@](C)(C3)N4)nc(OC[C@]3(CN(C)C)CC3(F)F)nc2c1F.

What is the InChIKey of 1-[(1R)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-6,8-difluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine?

The InChIKey is AJOARTRAKKRVDW-JYBCAQAXSA-N. The full InChI is InChI=1S/C31H34ClF4N7O/c1-15-19(32)9-21-23(16(2)40-41-21)22(15)24-20(33)8-18-26(25(24)34)37-28(44-14-30(13-42(4)5)11-31(30,35)36)38-27(18)43-10-17-6-7-29(3,12-43)39-17/h8-9,17,39H,6-7,10-14H2,1-5H3,(H,40,41)/t17-,29-,30-/m1/s1.

What are the key properties of 1-[(1R)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-6,8-difluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine?

1-[(1R)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-6,8-difluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine has a molecular weight of 632.11 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[[7-(6-chloro-3,5-dimethyl-2H-indazol-4-yl)-6,8-difluoro-4-[(1R,5R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-2-yl]oxymethyl]-2,2-difluorocyclopropyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 175637276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).