2-[5-(4,4-difluoro-1-pyridin-2-ylpentyl)-7-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol

C28H30F2N6O — CID 155802700

IUPAC2-[5-(4,4-difluoro-1-pyridin-2-ylpentyl)-7-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1ccc2c3ncc(C(C)(C)O)cc3n(C(CCC(C)(F)F)c3ccccn3)c2c1
InChIInChI=1S/C28H30F2N6O/c1-17-26(35(5)34-33-17)18-9-10-20-23(14-18)36(24-15-19(27(2,3)37)16-32-25(20)24)22(11-12-28(4,29)30)21-8-6-7-13-31-21/h6-10,13-16,22,37H,11-12H2,1-5H3
InChIKeyVCUNUDBASYGIAO-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.94
Rot. Bonds7

About 2-[5-(4,4-difluoro-1-pyridin-2-ylpentyl)-7-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol

2-[5-(4,4-difluoro-1-pyridin-2-ylpentyl)-7-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol (PubChem CID 155802700) has the molecular formula C28H30F2N6O and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[5-(4,4-difluoro-1-pyridin-2-ylpentyl)-7-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-(4,4-difluoro-1-pyridin-2-ylpentyl)-7-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol
PubChem CID155802700
Molecular FormulaC28H30F2N6O
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name2-[5-(4,4-difluoro-1-pyridin-2-ylpentyl)-7-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1ccc2c3ncc(C(C)(C)O)cc3n(C(CCC(C)(F)F)c3ccccn3)c2c1
InChIInChI=1S/C28H30F2N6O/c1-17-26(35(5)34-33-17)18-9-10-20-23(14-18)36(24-15-19(27(2,3)37)16-32-25(20)24)22(11-12-28(4,29)30)21-8-6-7-13-31-21/h6-10,13-16,22,37H,11-12H2,1-5H3
InChIKeyVCUNUDBASYGIAO-UHFFFAOYSA-N
XLogP5.94
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 ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,4-difluoro-1-pyridin-2-ylpentyl)-7-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol?
The IUPAC name of 2-[5-(4,4-difluoro-1-pyridin-2-ylpentyl)-7-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol (CID 155802700) is 2-[5-(4,4-difluoro-1-pyridin-2-ylpentyl)-7-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[5-(4,4-difluoro-1-pyridin-2-ylpentyl)-7-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol?
The canonical SMILES for 2-[5-(4,4-difluoro-1-pyridin-2-ylpentyl)-7-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol is Cc1nnn(C)c1-c1ccc2c3ncc(C(C)(C)O)cc3n(C(CCC(C)(F)F)c3ccccn3)c2c1.
What is the InChIKey of 2-[5-(4,4-difluoro-1-pyridin-2-ylpentyl)-7-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol?
The InChIKey is VCUNUDBASYGIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O/c1-17-26(35(5)34-33-17)18-9-10-20-23(14-18)36(24-15-19(27(2,3)37)16-32-25(20)24)22(11-12-28(4,29)30)21-8-6-7-13-31-21/h6-10,13-16,22,37H,11-12H2,1-5H3.
What are the key properties of 2-[5-(4,4-difluoro-1-pyridin-2-ylpentyl)-7-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol?
2-[5-(4,4-difluoro-1-pyridin-2-ylpentyl)-7-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol has a molecular weight of 504.59 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,4-difluoro-1-pyridin-2-ylpentyl)-7-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 155802700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).