4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-(3-methoxyazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine

C32H32F3N7O4S — CID 139331130

IUPAC4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-(3-methoxyazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOC1CN([C@@H]2CCC[C@@H]2Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(-c5c(C)noc5C)ccc34)n2)C1
InChIInChI=1S/C32H32F3N7O4S/c1-18-28(19(2)46-40-18)26-13-12-22-23(17-42(30(22)37-26)47(43,44)21-8-5-4-6-9-21)29-24(32(33,34)35)14-36-31(39-29)38-25-10-7-11-27(25)41-15-20(16-41)45-3/h4-6,8-9,12-14,17,20,25,27H,7,10-11,15-16H2,1-3H3,(H,36,38,39)/t25-,27+/m0/s1
InChIKeyBWOWQPWTXXCTJC-AHKZPQOWSA-N
MW667.71 g/mol
LogP5.68
Rot. Bonds8

About 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-(3-methoxyazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-(3-methoxyazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 139331130) has the molecular formula C32H32F3N7O4S and a molecular weight of 667.71 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-(3-methoxyazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-(3-methoxyazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID139331130
Molecular FormulaC32H32F3N7O4S
Molecular Weight667.71 g/mol
Exact Mass667.22
IUPAC Name4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-(3-methoxyazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOC1CN([C@@H]2CCC[C@@H]2Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(-c5c(C)noc5C)ccc34)n2)C1
InChIInChI=1S/C32H32F3N7O4S/c1-18-28(19(2)46-40-18)26-13-12-22-23(17-42(30(22)37-26)47(43,44)21-8-5-4-6-9-21)29-24(32(33,34)35)14-36-31(39-29)38-25-10-7-11-27(25)41-15-20(16-41)45-3/h4-6,8-9,12-14,17,20,25,27H,7,10-11,15-16H2,1-3H3,(H,36,38,39)/t25-,27+/m0/s1
InChIKeyBWOWQPWTXXCTJC-AHKZPQOWSA-N
XLogP5.68
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.71
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-(3-methoxyazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-(3-methoxyazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-(3-methoxyazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 139331130) is 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-(3-methoxyazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-(3-methoxyazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-(3-methoxyazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine is COC1CN([C@@H]2CCC[C@@H]2Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(-c5c(C)noc5C)ccc34)n2)C1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-(3-methoxyazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is BWOWQPWTXXCTJC-AHKZPQOWSA-N. The full InChI is InChI=1S/C32H32F3N7O4S/c1-18-28(19(2)46-40-18)26-13-12-22-23(17-42(30(22)37-26)47(43,44)21-8-5-4-6-9-21)29-24(32(33,34)35)14-36-31(39-29)38-25-10-7-11-27(25)41-15-20(16-41)45-3/h4-6,8-9,12-14,17,20,25,27H,7,10-11,15-16H2,1-3H3,(H,36,38,39)/t25-,27+/m0/s1.
What are the key properties of 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-(3-methoxyazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-(3-methoxyazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 667.71 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2R)-2-(3-methoxyazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 139331130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).