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

C31H28F5N7O3S — CID 139331560

IUPAC4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4N4CC(F)(F)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C31H28F5N7O3S/c1-17-26(18(2)46-41-17)24-12-11-20-21(14-43(28(20)38-24)47(44,45)19-7-4-3-5-8-19)27-22(31(34,35)36)13-37-29(40-27)39-23-9-6-10-25(23)42-15-30(32,33)16-42/h3-5,7-8,11-14,23,25H,6,9-10,15-16H2,1-2H3,(H,37,39,40)/t23-,25-/m0/s1
InChIKeyYBVPPVGOJOPTLO-ZCYQVOJMSA-N
MW673.67 g/mol
LogP6.30
Rot. Bonds7

About 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-(3,3-difluoroazetidin-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,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 139331560) has the molecular formula C31H28F5N7O3S and a molecular weight of 673.67 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,2S)-2-(3,3-difluoroazetidin-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,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID139331560
Molecular FormulaC31H28F5N7O3S
Molecular Weight673.67 g/mol
Exact Mass673.19
IUPAC Name4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4N4CC(F)(F)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C31H28F5N7O3S/c1-17-26(18(2)46-41-17)24-12-11-20-21(14-43(28(20)38-24)47(44,45)19-7-4-3-5-8-19)27-22(31(34,35)36)13-37-29(40-27)39-23-9-6-10-25(23)42-15-30(32,33)16-42/h3-5,7-8,11-14,23,25H,6,9-10,15-16H2,1-2H3,(H,37,39,40)/t23-,25-/m0/s1
InChIKeyYBVPPVGOJOPTLO-ZCYQVOJMSA-N
XLogP6.30
TPSA119.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.67
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine 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 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-(3,3-difluoroazetidin-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,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 139331560) is 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-(3,3-difluoroazetidin-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,2S)-2-(3,3-difluoroazetidin-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,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4N4CC(F)(F)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.
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,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is YBVPPVGOJOPTLO-ZCYQVOJMSA-N. The full InChI is InChI=1S/C31H28F5N7O3S/c1-17-26(18(2)46-41-17)24-12-11-20-21(14-43(28(20)38-24)47(44,45)19-7-4-3-5-8-19)27-22(31(34,35)36)13-37-29(40-27)39-23-9-6-10-25(23)42-15-30(32,33)16-42/h3-5,7-8,11-14,23,25H,6,9-10,15-16H2,1-2H3,(H,37,39,40)/t23-,25-/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,2S)-2-(3,3-difluoroazetidin-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,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 673.67 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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,2S)-2-(3,3-difluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 139331560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).