(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]piperidin-3-ol

C28H26F3N7O4S — CID 139330811

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]piperidin-3-ol
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CNC[C@H](O)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C28H26F3N7O4S/c1-15-24(16(2)42-37-15)23-9-8-20-21(14-38(26(20)35-23)43(40,41)19-6-4-3-5-7-19)25-22(28(29,30)31)13-33-27(36-25)34-17-10-18(39)12-32-11-17/h3-9,13-14,17-18,32,39H,10-12H2,1-2H3,(H,33,34,36)/t17-,18+/m0/s1
InChIKeyMYHBNPVLDAHQNX-ZWKOTPCHSA-N
MW613.62 g/mol
LogP4.16
Rot. Bonds6

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]piperidin-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]piperidin-3-ol (PubChem CID 139330811) has the molecular formula C28H26F3N7O4S and a molecular weight of 613.62 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]piperidin-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]piperidin-3-ol
PubChem CID139330811
Molecular FormulaC28H26F3N7O4S
Molecular Weight613.62 g/mol
Exact Mass613.17
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]piperidin-3-ol
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CNC[C@H](O)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C28H26F3N7O4S/c1-15-24(16(2)42-37-15)23-9-8-20-21(14-38(26(20)35-23)43(40,41)19-6-4-3-5-7-19)25-22(28(29,30)31)13-33-27(36-25)34-17-10-18(39)12-32-11-17/h3-9,13-14,17-18,32,39H,10-12H2,1-2H3,(H,33,34,36)/t17-,18+/m0/s1
InChIKeyMYHBNPVLDAHQNX-ZWKOTPCHSA-N
XLogP4.16
TPSA148.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.62
LogP ≤ 54.16
H-Bond Donors ≤ 53
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]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-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]piperidin-3-ol (CID 139330811) 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]piperidin-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]piperidin-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]piperidin-3-ol is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CNC[C@H](O)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]piperidin-3-ol?
The InChIKey is MYHBNPVLDAHQNX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C28H26F3N7O4S/c1-15-24(16(2)42-37-15)23-9-8-20-21(14-38(26(20)35-23)43(40,41)19-6-4-3-5-7-19)25-22(28(29,30)31)13-33-27(36-25)34-17-10-18(39)12-32-11-17/h3-9,13-14,17-18,32,39H,10-12H2,1-2H3,(H,33,34,36)/t17-,18+/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]piperidin-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]piperidin-3-ol has a molecular weight of 613.62 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 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]piperidin-3-ol is sourced from PubChem (CID 139330811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).