2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-(5-fluoro-2-pyridinyl)butyl]pyrido[3,2-b]indol-3-yl]propan-2-ol

C27H28F2N6O — CID 155802720

IUPAC2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-(5-fluoro-2-pyridinyl)butyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCCC[C@@H](c1ccc(F)cn1)n1c2cc(-c3c(C)nnn3C)c(F)cc2c2ncc(C(C)(C)O)cc21
InChIInChI=1S/C27H28F2N6O/c1-6-7-22(21-9-8-17(28)14-30-21)35-23-12-18(26-15(2)32-33-34(26)5)20(29)11-19(23)25-24(35)10-16(13-31-25)27(3,4)36/h8-14,22,36H,6-7H2,1-5H3/t22-/m0/s1
InChIKeyULPMWHOQMFAMBW-QFIPXVFZSA-N
MW490.56 g/mol
LogP5.58
Rot. Bonds6

About 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-(5-fluoro-2-pyridinyl)butyl]pyrido[3,2-b]indol-3-yl]propan-2-ol

2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-(5-fluoro-2-pyridinyl)butyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (PubChem CID 155802720) has the molecular formula C27H28F2N6O and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-(5-fluoro-2-pyridinyl)butyl]pyrido[3,2-b]indol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-(5-fluoro-2-pyridinyl)butyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
PubChem CID155802720
Molecular FormulaC27H28F2N6O
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-(5-fluoro-2-pyridinyl)butyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCCC[C@@H](c1ccc(F)cn1)n1c2cc(-c3c(C)nnn3C)c(F)cc2c2ncc(C(C)(C)O)cc21
InChIInChI=1S/C27H28F2N6O/c1-6-7-22(21-9-8-17(28)14-30-21)35-23-12-18(26-15(2)32-33-34(26)5)20(29)11-19(23)25-24(35)10-16(13-31-25)27(3,4)36/h8-14,22,36H,6-7H2,1-5H3/t22-/m0/s1
InChIKeyULPMWHOQMFAMBW-QFIPXVFZSA-N
XLogP5.58
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-(5-fluoro-2-pyridinyl)butyl]pyrido[3,2-b]indol-3-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-(5-fluoro-2-pyridinyl)butyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The IUPAC name of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-(5-fluoro-2-pyridinyl)butyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (CID 155802720) is 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-(5-fluoro-2-pyridinyl)butyl]pyrido[3,2-b]indol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-(5-fluoro-2-pyridinyl)butyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The canonical SMILES for 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-(5-fluoro-2-pyridinyl)butyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is CCC[C@@H](c1ccc(F)cn1)n1c2cc(-c3c(C)nnn3C)c(F)cc2c2ncc(C(C)(C)O)cc21.
What is the InChIKey of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-(5-fluoro-2-pyridinyl)butyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The InChIKey is ULPMWHOQMFAMBW-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28F2N6O/c1-6-7-22(21-9-8-17(28)14-30-21)35-23-12-18(26-15(2)32-33-34(26)5)20(29)11-19(23)25-24(35)10-16(13-31-25)27(3,4)36/h8-14,22,36H,6-7H2,1-5H3/t22-/m0/s1.
What are the key properties of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-(5-fluoro-2-pyridinyl)butyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-(5-fluoro-2-pyridinyl)butyl]pyrido[3,2-b]indol-3-yl]propan-2-ol has a molecular weight of 490.56 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1S)-1-(5-fluoro-2-pyridinyl)butyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 155802720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).