3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

C₂₈H₃₃F₅N₄O — CID 134544820

About 3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 134544820) has the molecular formula C₂₈H₃₃F₅N₄O and a molecular weight of 536.59 g/mol. Its IUPAC name is 3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

Molecular Properties

• Compound Name: 3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
• PubChem CID: 134544820
• Molecular Formula: C₂₈H₃₃F₅N₄O
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.26
• IUPAC Name: 3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
• SMILES: CCCCN1CC(Nc2cc(F)c([C@H]3c4[nH]c5ccc(F)cc5c4C[C@H](C)N3CC(F)(F)CO)c(F)c2)C1
• InChI: InChI=1S/C28H33F5N4O/c1-3-4-7-36-12-19(13-36)34-18-10-22(30)25(23(31)11-18)27-26-21(20-9-17(29)5-6-24(20)35-26)8-16(2)37(27)14-28(32,33)15-38/h5-6,9-11,16,19,27,34-35,38H,3-4,7-8,12-15H2,1-2H3/t16-,27-/m0/s1
• InChIKey: GOUOQMUGJWTELV-OQRWROFFSA-N
• XLogP: 5.45
• TPSA: 54.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	5.45
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-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

The IUPAC name of 3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 134544820) is 3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

What is the SMILES notation for 3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

The canonical SMILES for 3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is CCCCN1CC(Nc2cc(F)c([C@H]3c4[nH]c5ccc(F)cc5c4C[C@H](C)N3CC(F)(F)CO)c(F)c2)C1.

What is the InChIKey of 3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

The InChIKey is GOUOQMUGJWTELV-OQRWROFFSA-N. The full InChI is InChI=1S/C28H33F5N4O/c1-3-4-7-36-12-19(13-36)34-18-10-22(30)25(23(31)11-18)27-26-21(20-9-17(29)5-6-24(20)35-26)8-16(2)37(27)14-28(32,33)15-38/h5-6,9-11,16,19,27,34-35,38H,3-4,7-8,12-15H2,1-2H3/t16-,27-/m0/s1.

What are the key properties of 3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?

3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 536.59 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,3S)-1-[4-[(1-butylazetidin-3-yl)amino]-2,6-difluorophenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 134544820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134544820 — identifiers, structure, computed properties (public domain)

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