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

C34H30F3N7O4S — CID 139331150

IUPAC(3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol
SMILESCc1nocc1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(Cc5ccccc5)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C34H30F3N7O4S/c1-21-28(20-48-42-21)30-13-12-26-27(19-44(32(26)40-30)49(46,47)25-10-6-3-7-11-25)31-29(34(35,36)37)15-38-33(41-31)39-23-14-24(45)18-43(17-23)16-22-8-4-2-5-9-22/h2-13,15,19-20,23-24,45H,14,16-18H2,1H3,(H,38,39,41)/t23-,24+/m0/s1
InChIKeyJNBVYZAOEDKGJT-BJKOFHAPSA-N
MW689.72 g/mol
LogP5.76
Rot. Bonds8

About (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-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-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol (PubChem CID 139331150) has the molecular formula C34H30F3N7O4S and a molecular weight of 689.72 g/mol. Its IUPAC name is (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-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-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol
PubChem CID139331150
Molecular FormulaC34H30F3N7O4S
Molecular Weight689.72 g/mol
Exact Mass689.20
IUPAC Name(3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol
SMILESCc1nocc1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(Cc5ccccc5)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C34H30F3N7O4S/c1-21-28(20-48-42-21)30-13-12-26-27(19-44(32(26)40-30)49(46,47)25-10-6-3-7-11-25)31-29(34(35,36)37)15-38-33(41-31)39-23-14-24(45)18-43(17-23)16-22-8-4-2-5-9-22/h2-13,15,19-20,23-24,45H,14,16-18H2,1H3,(H,38,39,41)/t23-,24+/m0/s1
InChIKeyJNBVYZAOEDKGJT-BJKOFHAPSA-N
XLogP5.76
TPSA139.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.72
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-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-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol (CID 139331150) is (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-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-methyl-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-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzylpiperidin-3-ol is Cc1nocc1-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-methyl-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 JNBVYZAOEDKGJT-BJKOFHAPSA-N. The full InChI is InChI=1S/C34H30F3N7O4S/c1-21-28(20-48-42-21)30-13-12-26-27(19-44(32(26)40-30)49(46,47)25-10-6-3-7-11-25)31-29(34(35,36)37)15-38-33(41-31)39-23-14-24(45)18-43(17-23)16-22-8-4-2-5-9-22/h2-13,15,19-20,23-24,45H,14,16-18H2,1H3,(H,38,39,41)/t23-,24+/m0/s1.
What are the key properties of (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-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-methyl-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 689.72 g/mol, XLogP of 5.76, 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-methyl-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 139331150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).