2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C25H29F2N5O2 — CID 163635665

IUPAC2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3cc(F)c(C(C)(C)O)c(F)c3n([C@H](C)C3CCOCC3)c2c1
InChIInChI=1S/C25H29F2N5O2/c1-13-23(31(5)30-29-13)16-10-19-22(28-12-16)17-11-18(26)20(25(3,4)33)21(27)24(17)32(19)14(2)15-6-8-34-9-7-15/h10-12,14-15,33H,6-9H2,1-5H3/t14-/m1/s1
InChIKeyHZWRQILZKYJSBH-CQSZACIVSA-N
MW469.54 g/mol
LogP4.79
Rot. Bonds4

About 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 163635665) has the molecular formula C25H29F2N5O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID163635665
Molecular FormulaC25H29F2N5O2
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Name2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3cc(F)c(C(C)(C)O)c(F)c3n([C@H](C)C3CCOCC3)c2c1
InChIInChI=1S/C25H29F2N5O2/c1-13-23(31(5)30-29-13)16-10-19-22(28-12-16)17-11-18(26)20(25(3,4)33)21(27)24(17)32(19)14(2)15-6-8-34-9-7-15/h10-12,14-15,33H,6-9H2,1-5H3/t14-/m1/s1
InChIKeyHZWRQILZKYJSBH-CQSZACIVSA-N
XLogP4.79
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol with MolForge

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Related Compounds

5-(3,5-dimethyltriazol-4-yl)-8-[(1R)-1-(oxan-4-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 139354790
2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,1,1-trifluoropropan-2-ol
CID 123925781
2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine
CID 118196386
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
N-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-9-yl]methanesulfonamide
CID 161235736
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-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 164618899
1-cyclopropyl-1-[3-(1,4-dimethylpyrazol-5-yl)-6,8-difluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol
CID 122659490
13-(3,5-dimethyltriazol-4-yl)-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one
CID 155702253
3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 121422542
2-[7-(3,5-dimethyltriazol-4-yl)-5-[(R)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 155802732

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 163635665) is 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1nnn(C)c1-c1cnc2c3cc(F)c(C(C)(C)O)c(F)c3n([C@H](C)C3CCOCC3)c2c1.
What is the InChIKey of 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is HZWRQILZKYJSBH-CQSZACIVSA-N. The full InChI is InChI=1S/C25H29F2N5O2/c1-13-23(31(5)30-29-13)16-10-19-22(28-12-16)17-11-18(26)20(25(3,4)33)21(27)24(17)32(19)14(2)15-6-8-34-9-7-15/h10-12,14-15,33H,6-9H2,1-5H3/t14-/m1/s1.
What are the key properties of 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 469.54 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyltriazol-4-yl)-6,8-difluoro-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 163635665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).