2-[3-(1,4-dimethylpyrazol-5-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol

C28H28F3N5O — CID 122659474

IUPAC2-[3-(1,4-dimethylpyrazol-5-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1cnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(CCC(F)(F)F)c3ccccn3)c2c1
InChIInChI=1S/C28H28F3N5O/c1-17-15-34-35(4)26(17)18-13-24-25(33-16-18)20-9-8-19(27(2,3)37)14-23(20)36(24)22(10-11-28(29,30)31)21-7-5-6-12-32-21/h5-9,12-16,22,37H,10-11H2,1-4H3
InChIKeyFAUGXZFZGOQECD-UHFFFAOYSA-N
MW507.56 g/mol
LogP6.45
Rot. Bonds6

About 2-[3-(1,4-dimethylpyrazol-5-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-(1,4-dimethylpyrazol-5-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 122659474) has the molecular formula C28H28F3N5O and a molecular weight of 507.56 g/mol. Its IUPAC name is 2-[3-(1,4-dimethylpyrazol-5-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(1,4-dimethylpyrazol-5-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID122659474
Molecular FormulaC28H28F3N5O
Molecular Weight507.56 g/mol
Exact Mass507.22
IUPAC Name2-[3-(1,4-dimethylpyrazol-5-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1cnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(CCC(F)(F)F)c3ccccn3)c2c1
InChIInChI=1S/C28H28F3N5O/c1-17-15-34-35(4)26(17)18-13-24-25(33-16-18)20-9-8-19(27(2,3)37)14-23(20)36(24)22(10-11-28(29,30)31)21-7-5-6-12-32-21/h5-9,12-16,22,37H,10-11H2,1-4H3
InChIKeyFAUGXZFZGOQECD-UHFFFAOYSA-N
XLogP6.45
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-dimethylpyrazol-5-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[3-(1,4-dimethylpyrazol-5-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 122659474) is 2-[3-(1,4-dimethylpyrazol-5-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(1,4-dimethylpyrazol-5-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[3-(1,4-dimethylpyrazol-5-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1cnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(CCC(F)(F)F)c3ccccn3)c2c1.
What is the InChIKey of 2-[3-(1,4-dimethylpyrazol-5-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is FAUGXZFZGOQECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O/c1-17-15-34-35(4)26(17)18-13-24-25(33-16-18)20-9-8-19(27(2,3)37)14-23(20)36(24)22(10-11-28(29,30)31)21-7-5-6-12-32-21/h5-9,12-16,22,37H,10-11H2,1-4H3.
What are the key properties of 2-[3-(1,4-dimethylpyrazol-5-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[3-(1,4-dimethylpyrazol-5-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 507.56 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,4-dimethylpyrazol-5-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 122659474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).