13-(cyclopropylmethoxy)-8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C32H34F2N6O3S — CID 122694832

IUPAC13-(cyclopropylmethoxy)-8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(OCC4CC4)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C32H34F2N6O3S/c1-19-28(39(2)38-37-19)23-15-24-27(35-16-23)26-30(25(44(3,41)42)17-36-31(26)43-18-20-9-10-20)40(24)29(21-7-5-4-6-8-21)22-11-13-32(33,34)14-12-22/h4-8,15-17,20,22,29H,9-14,18H2,1-3H3/t29-/m1/s1/i1D3
InChIKeyUFRVBVCOQKAYLP-GNUZTRDVSA-N
MW623.74 g/mol
LogP6.30
Rot. Bonds9

About 13-(cyclopropylmethoxy)-8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

13-(cyclopropylmethoxy)-8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122694832) has the molecular formula C32H34F2N6O3S and a molecular weight of 623.74 g/mol. Its IUPAC name is 13-(cyclopropylmethoxy)-8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name13-(cyclopropylmethoxy)-8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122694832
Molecular FormulaC32H34F2N6O3S
Molecular Weight623.74 g/mol
Exact Mass623.26
IUPAC Name13-(cyclopropylmethoxy)-8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(OCC4CC4)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/C32H34F2N6O3S/c1-19-28(39(2)38-37-19)23-15-24-27(35-16-23)26-30(25(44(3,41)42)17-36-31(26)43-18-20-9-10-20)40(24)29(21-7-5-4-6-8-21)22-11-13-32(33,34)14-12-22/h4-8,15-17,20,22,29H,9-14,18H2,1-3H3/t29-/m1/s1/i1D3
InChIKeyUFRVBVCOQKAYLP-GNUZTRDVSA-N
XLogP6.30
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.74
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 13-(cyclopropylmethoxy)-8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Related Compounds

13-chloro-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 122686361
[10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methoxymethanol
CID 122694827
N-[5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methanesulfonamide
CID 122686556
5-[(4,4-difluorocyclohexyl)-phenylmethyl]-9-ethoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)imidazol-4-yl]pyrido[3,2-b]indole
CID 159357486
5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 138403643
(Z)-1-[amino(methyl)amino]-1-[8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-13-methoxy-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]prop-1-en-2-amine
CID 145187617
2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118201198
5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole
CID 122689899
3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-9-[1-(sulfinatoamino)cyclopropyl]pyrido[3,2-b]indole
CID 135315072
3-(3,5-dimethyltriazol-4-yl)-9-fluoro-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 118201197
methyl 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-10-carboxylate
CID 122686356
5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
CID 121422497

Frequently Asked Questions

What is the IUPAC name of 13-(cyclopropylmethoxy)-8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 13-(cyclopropylmethoxy)-8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122694832) is 13-(cyclopropylmethoxy)-8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 13-(cyclopropylmethoxy)-8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 13-(cyclopropylmethoxy)-8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(OCC4CC4)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 13-(cyclopropylmethoxy)-8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is UFRVBVCOQKAYLP-GNUZTRDVSA-N. The full InChI is InChI=1S/C32H34F2N6O3S/c1-19-28(39(2)38-37-19)23-15-24-27(35-16-23)26-30(25(44(3,41)42)17-36-31(26)43-18-20-9-10-20)40(24)29(21-7-5-4-6-8-21)22-11-13-32(33,34)14-12-22/h4-8,15-17,20,22,29H,9-14,18H2,1-3H3/t29-/m1/s1/i1D3.
What are the key properties of 13-(cyclopropylmethoxy)-8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
13-(cyclopropylmethoxy)-8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 623.74 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(cyclopropylmethoxy)-8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122694832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).