2-[5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

C31H32F2N4O2 — CID 122659453

IUPAC2-[5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1cnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3cc(F)ccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C31H32F2N4O2/c1-18-16-35-36(4)29(18)20-13-27-28(34-17-20)23-7-5-21(31(2,3)38)14-26(23)37(27)30(19-9-11-39-12-10-19)24-15-22(32)6-8-25(24)33/h5-8,13-17,19,30,38H,9-12H2,1-4H3
InChIKeyCENFWIIBOSHLHH-UHFFFAOYSA-N
MW530.62 g/mol
LogP6.42
Rot. Bonds5

About 2-[5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 122659453) has the molecular formula C31H32F2N4O2 and a molecular weight of 530.62 g/mol. Its IUPAC name is 2-[5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID122659453
Molecular FormulaC31H32F2N4O2
Molecular Weight530.62 g/mol
Exact Mass530.25
IUPAC Name2-[5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1cnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3cc(F)ccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C31H32F2N4O2/c1-18-16-35-36(4)29(18)20-13-27-28(34-17-20)23-7-5-21(31(2,3)38)14-26(23)37(27)30(19-9-11-39-12-10-19)24-15-22(32)6-8-25(24)33/h5-8,13-17,19,30,38H,9-12H2,1-4H3
InChIKeyCENFWIIBOSHLHH-UHFFFAOYSA-N
XLogP6.42
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(1,4-dimethylpyrazol-5-yl)-5-[(2-fluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 122659447
2-[3-(1,4-dimethylpyrazol-5-yl)-5-[2-methoxy-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 159930423
2-[5-[(2,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-2H-pyrrol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 122659450
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 162046393
2-[5-[(R)-deuterio-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 122675752
2-[5-[(3,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 158541235
2-[5-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 157356189
2-[5-[(2,6-difluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 158144031
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118201223
2-[3-(3,5-dimethyltriazol-4-yl)-5-[1-(4-fluorophenyl)-2-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 155183014
2-[3-[3-methyl-5-(methylamino)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118201241
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118196421

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 122659453) is 2-[5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1cnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3cc(F)ccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 2-[5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is CENFWIIBOSHLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O2/c1-18-16-35-36(4)29(18)20-13-27-28(34-17-20)23-7-5-21(31(2,3)38)14-26(23)37(27)30(19-9-11-39-12-10-19)24-15-22(32)6-8-25(24)33/h5-8,13-17,19,30,38H,9-12H2,1-4H3.
What are the key properties of 2-[5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 530.62 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 122659453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).