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

C28H30F2N6O — CID 155802706

IUPAC2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1R)-1-(3-fluoro-2-pyridinyl)pentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCCCC[C@H](c1ncccc1F)n1c2cc(-c3c(C)nnn3C)c(F)cc2c2ncc(C(C)(C)O)cc21
InChIInChI=1S/C28H30F2N6O/c1-6-7-10-22(26-20(29)9-8-11-31-26)36-23-14-18(27-16(2)33-34-35(27)5)21(30)13-19(23)25-24(36)12-17(15-32-25)28(3,4)37/h8-9,11-15,22,37H,6-7,10H2,1-5H3/t22-/m1/s1
InChIKeyUXJQJXXKRSPLEJ-JOCHJYFZSA-N
MW504.59 g/mol
LogP5.97
Rot. Bonds7

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

2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1R)-1-(3-fluoro-2-pyridinyl)pentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (PubChem CID 155802706) has the molecular formula C28H30F2N6O and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1R)-1-(3-fluoro-2-pyridinyl)pentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1R)-1-(3-fluoro-2-pyridinyl)pentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
PubChem CID155802706
Molecular FormulaC28H30F2N6O
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1R)-1-(3-fluoro-2-pyridinyl)pentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCCCC[C@H](c1ncccc1F)n1c2cc(-c3c(C)nnn3C)c(F)cc2c2ncc(C(C)(C)O)cc21
InChIInChI=1S/C28H30F2N6O/c1-6-7-10-22(26-20(29)9-8-11-31-26)36-23-14-18(27-16(2)33-34-35(27)5)21(30)13-19(23)25-24(36)12-17(15-32-25)28(3,4)37/h8-9,11-15,22,37H,6-7,10H2,1-5H3/t22-/m1/s1
InChIKeyUXJQJXXKRSPLEJ-JOCHJYFZSA-N
XLogP5.97
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1R)-1-(3-fluoro-2-pyridinyl)pentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The IUPAC name of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1R)-1-(3-fluoro-2-pyridinyl)pentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol (CID 155802706) is 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1R)-1-(3-fluoro-2-pyridinyl)pentyl]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-[(1R)-1-(3-fluoro-2-pyridinyl)pentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The canonical SMILES for 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1R)-1-(3-fluoro-2-pyridinyl)pentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is CCCC[C@H](c1ncccc1F)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-[(1R)-1-(3-fluoro-2-pyridinyl)pentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The InChIKey is UXJQJXXKRSPLEJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H30F2N6O/c1-6-7-10-22(26-20(29)9-8-11-31-26)36-23-14-18(27-16(2)33-34-35(27)5)21(30)13-19(23)25-24(36)12-17(15-32-25)28(3,4)37/h8-9,11-15,22,37H,6-7,10H2,1-5H3/t22-/m1/s1.
What are the key properties of 2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1R)-1-(3-fluoro-2-pyridinyl)pentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
2-[7-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(1R)-1-(3-fluoro-2-pyridinyl)pentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol has a molecular weight of 504.59 g/mol, XLogP of 5.97, 7 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-[(1R)-1-(3-fluoro-2-pyridinyl)pentyl]pyrido[3,2-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 155802706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).