4-[1-[5-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydropyridin-2-yl]ethyl]cyclohexan-1-ol

C29H31ClF3N3O2 — CID 162590964

About 4-[1-[5-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydropyridin-2-yl]ethyl]cyclohexan-1-ol

4-[1-[5-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydropyridin-2-yl]ethyl]cyclohexan-1-ol (PubChem CID 162590964) has the molecular formula C29H31ClF3N3O2 and a molecular weight of 546.03 g/mol. Its IUPAC name is 4-[1-[5-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydropyridin-2-yl]ethyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[1-[5-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydropyridin-2-yl]ethyl]cyclohexan-1-ol
• PubChem CID: 162590964
• Molecular Formula: C29H31ClF3N3O2
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.21
• IUPAC Name: 4-[1-[5-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydropyridin-2-yl]ethyl]cyclohexan-1-ol
• SMILES: CC(C1CCC(O)CC1)C1CC=C(c2cnc3[nH]cc([C@@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)C=N1
• InChI: InChI=1S/C29H31ClF3N3O2/c1-15(17-3-6-20(37)7-4-17)24-9-5-18(12-34-24)19-11-21-22(14-36-28(21)35-13-19)16(2)26-25(38-29(32)33)10-8-23(31)27(26)30/h5,8,10-17,20,24,29,37H,3-4,6-7,9H2,1-2H3,(H,35,36)/t15?,16-,17?,20?,24?/m1/s1
• InChIKey: VNWJMVVIKVVULN-IYHHCNQRSA-N
• XLogP: 7.52
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydropyridin-2-yl]ethyl]cyclohexan-1-ol?

The IUPAC name of 4-[1-[5-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydropyridin-2-yl]ethyl]cyclohexan-1-ol (CID 162590964) is 4-[1-[5-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydropyridin-2-yl]ethyl]cyclohexan-1-ol.

What is the SMILES notation for 4-[1-[5-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydropyridin-2-yl]ethyl]cyclohexan-1-ol?

The canonical SMILES for 4-[1-[5-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydropyridin-2-yl]ethyl]cyclohexan-1-ol is CC(C1CCC(O)CC1)C1CC=C(c2cnc3[nH]cc([C@@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)C=N1.

What is the InChIKey of 4-[1-[5-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydropyridin-2-yl]ethyl]cyclohexan-1-ol?

The InChIKey is VNWJMVVIKVVULN-IYHHCNQRSA-N. The full InChI is InChI=1S/C29H31ClF3N3O2/c1-15(17-3-6-20(37)7-4-17)24-9-5-18(12-34-24)19-11-21-22(14-36-28(21)35-13-19)16(2)26-25(38-29(32)33)10-8-23(31)27(26)30/h5,8,10-17,20,24,29,37H,3-4,6-7,9H2,1-2H3,(H,35,36)/t15?,16-,17?,20?,24?/m1/s1.

What are the key properties of 4-[1-[5-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydropyridin-2-yl]ethyl]cyclohexan-1-ol?

4-[1-[5-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydropyridin-2-yl]ethyl]cyclohexan-1-ol has a molecular weight of 546.03 g/mol, XLogP of 7.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[5-[3-[(1R)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,3-dihydropyridin-2-yl]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 162590964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).