(3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol

C35H32F3N7O4S — CID 139330779

IUPAC(3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(Cc5ccccc5)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C35H32F3N7O4S/c1-21-31(22(2)49-43-21)30-14-13-27-28(20-45(33(27)41-30)50(47,48)26-11-7-4-8-12-26)32-29(35(36,37)38)16-39-34(42-32)40-24-15-25(46)19-44(18-24)17-23-9-5-3-6-10-23/h3-14,16,20,24-25,46H,15,17-19H2,1-2H3,(H,39,40,42)/t24-,25+/m0/s1
InChIKeyLUFWWQNKDOWEOV-LOSJGSFVSA-N
MW703.75 g/mol
LogP6.07
Rot. Bonds8

About (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol

(3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol (PubChem CID 139330779) has the molecular formula C35H32F3N7O4S and a molecular weight of 703.75 g/mol. Its IUPAC name is (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol
PubChem CID139330779
Molecular FormulaC35H32F3N7O4S
Molecular Weight703.75 g/mol
Exact Mass703.22
IUPAC Name(3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(Cc5ccccc5)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C35H32F3N7O4S/c1-21-31(22(2)49-43-21)30-14-13-27-28(20-45(33(27)41-30)50(47,48)26-11-7-4-8-12-26)32-29(35(36,37)38)16-39-34(42-32)40-24-15-25(46)19-44(18-24)17-23-9-5-3-6-10-23/h3-14,16,20,24-25,46H,15,17-19H2,1-2H3,(H,39,40,42)/t24-,25+/m0/s1
InChIKeyLUFWWQNKDOWEOV-LOSJGSFVSA-N
XLogP6.07
TPSA139.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.75
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol?
The IUPAC name of (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol (CID 139330779) is (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol?
The canonical SMILES for (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(Cc5ccccc5)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol?
The InChIKey is LUFWWQNKDOWEOV-LOSJGSFVSA-N. The full InChI is InChI=1S/C35H32F3N7O4S/c1-21-31(22(2)49-43-21)30-14-13-27-28(20-45(33(27)41-30)50(47,48)26-11-7-4-8-12-26)32-29(35(36,37)38)16-39-34(42-32)40-24-15-25(46)19-44(18-24)17-23-9-5-3-6-10-23/h3-14,16,20,24-25,46H,15,17-19H2,1-2H3,(H,39,40,42)/t24-,25+/m0/s1.
What are the key properties of (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol?
(3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol has a molecular weight of 703.75 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol is sourced from PubChem (CID 139330779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).