[3-[(1R,3R)-1-[2,6-difluoro-4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol

C31H37F3N4O — CID 164561431

About [3-[(1R,3R)-1-[2,6-difluoro-4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol

[3-[(1R,3R)-1-[2,6-difluoro-4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol (PubChem CID 164561431) has the molecular formula C31H37F3N4O and a molecular weight of 538.66 g/mol. Its IUPAC name is [3-[(1R,3R)-1-[2,6-difluoro-4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol.

Molecular Properties

• Compound Name: [3-[(1R,3R)-1-[2,6-difluoro-4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol
• PubChem CID: 164561431
• Molecular Formula: C31H37F3N4O
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.29
• IUPAC Name: [3-[(1R,3R)-1-[2,6-difluoro-4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N[C@H]3CCN(CCCF)C3)cc2F)N1C12CC(CO)(C1)C2
• InChI: InChI=1S/C31H37F3N4O/c1-19-11-23-22-5-2-3-6-26(22)36-28(23)29(38(19)31-15-30(16-31,17-31)18-39)27-24(33)12-21(13-25(27)34)35-20-7-10-37(14-20)9-4-8-32/h2-3,5-6,12-13,19-20,29,35-36,39H,4,7-11,14-18H2,1H3/t19-,20+,29-,30?,31?/m1/s1
• InChIKey: WCQVAHMFQFUZFL-JXVXKCJKSA-N
• XLogP: 5.54
• TPSA: 54.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(1R,3R)-1-[2,6-difluoro-4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol?

The IUPAC name of [3-[(1R,3R)-1-[2,6-difluoro-4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol (CID 164561431) is [3-[(1R,3R)-1-[2,6-difluoro-4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol.

What is the SMILES notation for [3-[(1R,3R)-1-[2,6-difluoro-4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol?

The canonical SMILES for [3-[(1R,3R)-1-[2,6-difluoro-4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N[C@H]3CCN(CCCF)C3)cc2F)N1C12CC(CO)(C1)C2.

What is the InChIKey of [3-[(1R,3R)-1-[2,6-difluoro-4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol?

The InChIKey is WCQVAHMFQFUZFL-JXVXKCJKSA-N. The full InChI is InChI=1S/C31H37F3N4O/c1-19-11-23-22-5-2-3-6-26(22)36-28(23)29(38(19)31-15-30(16-31,17-31)18-39)27-24(33)12-21(13-25(27)34)35-20-7-10-37(14-20)9-4-8-32/h2-3,5-6,12-13,19-20,29,35-36,39H,4,7-11,14-18H2,1H3/t19-,20+,29-,30?,31?/m1/s1.

What are the key properties of [3-[(1R,3R)-1-[2,6-difluoro-4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol?

[3-[(1R,3R)-1-[2,6-difluoro-4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol has a molecular weight of 538.66 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R,3R)-1-[2,6-difluoro-4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol is sourced from PubChem (CID 164561431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).