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

C33H34F2N4O2 — CID 122659490

IUPAC1-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
SMILESCc1cnn(C)c1-c1cnc2c3cc(F)c(C(C)(O)C4CC4)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C33H34F2N4O2/c1-19-17-37-38(3)30(19)22-15-26-29(36-18-22)24-16-25(34)27(33(2,40)23-9-10-23)28(35)32(24)39(26)31(20-7-5-4-6-8-20)21-11-13-41-14-12-21/h4-8,15-18,21,23,31,40H,9-14H2,1-3H3/t31-,33?/m1/s1
InChIKeyGCIUPTINAKIORR-GWLFDFPQSA-N
MW556.66 g/mol
LogP6.81
Rot. Bonds6

About 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

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 (PubChem CID 122659490) has the molecular formula C33H34F2N4O2 and a molecular weight of 556.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID122659490
Molecular FormulaC33H34F2N4O2
Molecular Weight556.66 g/mol
Exact Mass556.26
IUPAC Name1-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
SMILESCc1cnn(C)c1-c1cnc2c3cc(F)c(C(C)(O)C4CC4)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C33H34F2N4O2/c1-19-17-37-38(3)30(19)22-15-26-29(36-18-22)24-16-25(34)27(33(2,40)23-9-10-23)28(35)32(24)39(26)31(20-7-5-4-6-8-20)21-11-13-41-14-12-21/h4-8,15-18,21,23,31,40H,9-14H2,1-3H3/t31-,33?/m1/s1
InChIKeyGCIUPTINAKIORR-GWLFDFPQSA-N
XLogP6.81
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(1S)-1-cyclopropyl-1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol;1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone
CID 118197017
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-[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
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)-6,8-difluoro-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 163635665
3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 121422542
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
7-chloro-6-fluoro-3-(5-methoxy-3-methyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 118196689
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
1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol
CID 118196434
3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide
CID 160731815
3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid
CID 118196460

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnn(C)c1-c1cnc2c3cc(F)c(C(C)(O)C4CC4)c(F)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 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?
The InChIKey is GCIUPTINAKIORR-GWLFDFPQSA-N. The full InChI is InChI=1S/C33H34F2N4O2/c1-19-17-37-38(3)30(19)22-15-26-29(36-18-22)24-16-25(34)27(33(2,40)23-9-10-23)28(35)32(24)39(26)31(20-7-5-4-6-8-20)21-11-13-41-14-12-21/h4-8,15-18,21,23,31,40H,9-14H2,1-3H3/t31-,33?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 556.66 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122659490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).