1-[2-[[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]cyclopentyl]azetidin-3-ol

C31H30F3N7O4S — CID 139336035

IUPAC1-[2-[[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]cyclopentyl]azetidin-3-ol
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(NC4CCCC4N4CC(O)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C31H30F3N7O4S/c1-17-27(18(2)45-39-17)25-12-11-21-22(16-41(29(21)36-25)46(43,44)20-7-4-3-5-8-20)28-23(31(32,33)34)13-35-30(38-28)37-24-9-6-10-26(24)40-14-19(42)15-40/h3-5,7-8,11-13,16,19,24,26,42H,6,9-10,14-15H2,1-2H3,(H,35,37,38)
InChIKeyGWVLYMHETZDDIP-UHFFFAOYSA-N
MW653.69 g/mol
LogP5.03
Rot. Bonds7

About 1-[2-[[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]cyclopentyl]azetidin-3-ol

1-[2-[[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]cyclopentyl]azetidin-3-ol (PubChem CID 139336035) has the molecular formula C31H30F3N7O4S and a molecular weight of 653.69 g/mol. Its IUPAC name is 1-[2-[[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]cyclopentyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[2-[[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]cyclopentyl]azetidin-3-ol
PubChem CID139336035
Molecular FormulaC31H30F3N7O4S
Molecular Weight653.69 g/mol
Exact Mass653.20
IUPAC Name1-[2-[[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]cyclopentyl]azetidin-3-ol
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(NC4CCCC4N4CC(O)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C31H30F3N7O4S/c1-17-27(18(2)45-39-17)25-12-11-21-22(16-41(29(21)36-25)46(43,44)20-7-4-3-5-8-20)28-23(31(32,33)34)13-35-30(38-28)37-24-9-6-10-26(24)40-14-19(42)15-40/h3-5,7-8,11-13,16,19,24,26,42H,6,9-10,14-15H2,1-2H3,(H,35,37,38)
InChIKeyGWVLYMHETZDDIP-UHFFFAOYSA-N
XLogP5.03
TPSA139.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.69
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[[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]cyclopentyl]azetidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[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]cyclopentyl]azetidin-3-ol?
The IUPAC name of 1-[2-[[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]cyclopentyl]azetidin-3-ol (CID 139336035) is 1-[2-[[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]cyclopentyl]azetidin-3-ol.
What is the SMILES notation for 1-[2-[[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]cyclopentyl]azetidin-3-ol?
The canonical SMILES for 1-[2-[[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]cyclopentyl]azetidin-3-ol is Cc1noc(C)c1-c1ccc2c(-c3nc(NC4CCCC4N4CC(O)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of 1-[2-[[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]cyclopentyl]azetidin-3-ol?
The InChIKey is GWVLYMHETZDDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O4S/c1-17-27(18(2)45-39-17)25-12-11-21-22(16-41(29(21)36-25)46(43,44)20-7-4-3-5-8-20)28-23(31(32,33)34)13-35-30(38-28)37-24-9-6-10-26(24)40-14-19(42)15-40/h3-5,7-8,11-13,16,19,24,26,42H,6,9-10,14-15H2,1-2H3,(H,35,37,38).
What are the key properties of 1-[2-[[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]cyclopentyl]azetidin-3-ol?
1-[2-[[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]cyclopentyl]azetidin-3-ol has a molecular weight of 653.69 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[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]cyclopentyl]azetidin-3-ol is sourced from PubChem (CID 139336035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).