3-[(1R,3R)-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 134544789

IUPAC3-[(1R,3R)-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
SMILESCCCCN1CC(Nc2cc(F)c([C@@H]3c4[nH]c5ccc(F)cc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1
InChIInChI=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-/m1/s1
InChIKeyGOUOQMUGJWTELV-CHAGWJKLSA-N
MW536.59 g/mol
LogP5.45
Rot. Bonds9

About 3-[(1R,3R)-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-[(1R,3R)-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 134544789) has the molecular formula C28H33F5N4O and a molecular weight of 536.59 g/mol. Its IUPAC name is 3-[(1R,3R)-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 Name3-[(1R,3R)-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 CID134544789
Molecular FormulaC28H33F5N4O
Molecular Weight536.59 g/mol
Exact Mass536.26
IUPAC Name3-[(1R,3R)-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
SMILESCCCCN1CC(Nc2cc(F)c([C@@H]3c4[nH]c5ccc(F)cc5c4C[C@@H](C)N3CC(F)(F)CO)c(F)c2)C1
InChIInChI=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-/m1/s1
InChIKeyGOUOQMUGJWTELV-CHAGWJKLSA-N
XLogP5.45
TPSA54.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-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-[(1R,3R)-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 134544789) is 3-[(1R,3R)-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-[(1R,3R)-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-[(1R,3R)-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-[(1R,3R)-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-CHAGWJKLSA-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-/m1/s1.
What are the key properties of 3-[(1R,3R)-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-[(1R,3R)-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-[(1R,3R)-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 134544789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).