3-[(1R,3R)-1-[4-[(3R)-1-butylpyrrolidin-3-yl]oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile

C32H36F2N4O — CID 164775231

About 3-[(1R,3R)-1-[4-[(3R)-1-butylpyrrolidin-3-yl]oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile

3-[(1R,3R)-1-[4-[(3R)-1-butylpyrrolidin-3-yl]oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 164775231) has the molecular formula C32H36F2N4O and a molecular weight of 530.66 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[4-[(3R)-1-butylpyrrolidin-3-yl]oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[(1R,3R)-1-[4-[(3R)-1-butylpyrrolidin-3-yl]oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile
• PubChem CID: 164775231
• Molecular Formula: C32H36F2N4O
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.29
• IUPAC Name: 3-[(1R,3R)-1-[4-[(3R)-1-butylpyrrolidin-3-yl]oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile
• SMILES: CCCCN1CC[C@@H](Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C34CC(C#N)(C3)C4)c(F)c2)C1
• InChI: InChI=1S/C32H36F2N4O/c1-3-4-10-37-11-9-21(15-37)39-22-13-25(33)28(26(34)14-22)30-29-24(23-7-5-6-8-27(23)36-29)12-20(2)38(30)32-16-31(17-32,18-32)19-35/h5-8,13-14,20-21,30,36H,3-4,9-12,15-18H2,1-2H3/t20-,21-,30-,31?,32?/m1/s1
• InChIKey: IKCKCFWHJGPNNS-FDKDGKFJSA-N
• XLogP: 6.48
• TPSA: 55.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
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-[4-[(3R)-1-butylpyrrolidin-3-yl]oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile?

The IUPAC name of 3-[(1R,3R)-1-[4-[(3R)-1-butylpyrrolidin-3-yl]oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile (CID 164775231) is 3-[(1R,3R)-1-[4-[(3R)-1-butylpyrrolidin-3-yl]oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile.

What is the SMILES notation for 3-[(1R,3R)-1-[4-[(3R)-1-butylpyrrolidin-3-yl]oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile?

The canonical SMILES for 3-[(1R,3R)-1-[4-[(3R)-1-butylpyrrolidin-3-yl]oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile is CCCCN1CC[C@@H](Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3C34CC(C#N)(C3)C4)c(F)c2)C1.

What is the InChIKey of 3-[(1R,3R)-1-[4-[(3R)-1-butylpyrrolidin-3-yl]oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile?

The InChIKey is IKCKCFWHJGPNNS-FDKDGKFJSA-N. The full InChI is InChI=1S/C32H36F2N4O/c1-3-4-10-37-11-9-21(15-37)39-22-13-25(33)28(26(34)14-22)30-29-24(23-7-5-6-8-27(23)36-29)12-20(2)38(30)32-16-31(17-32,18-32)19-35/h5-8,13-14,20-21,30,36H,3-4,9-12,15-18H2,1-2H3/t20-,21-,30-,31?,32?/m1/s1.

What are the key properties of 3-[(1R,3R)-1-[4-[(3R)-1-butylpyrrolidin-3-yl]oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile?

3-[(1R,3R)-1-[4-[(3R)-1-butylpyrrolidin-3-yl]oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 530.66 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3R)-1-[4-[(3R)-1-butylpyrrolidin-3-yl]oxy-2,6-difluorophenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 164775231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).