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

C32H31F4N7O3S — CID 151492200

IUPAC4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-[(3R)-3-fluoropyrrolidin-1-yl]cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4N4CC[C@@H](F)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C32H31F4N7O3S/c1-18-28(19(2)46-41-18)26-12-11-22-23(17-43(30(22)38-26)47(44,45)21-7-4-3-5-8-21)29-24(32(34,35)36)15-37-31(40-29)39-25-9-6-10-27(25)42-14-13-20(33)16-42/h3-5,7-8,11-12,15,17,20,25,27H,6,9-10,13-14,16H2,1-2H3,(H,37,39,40)/t20-,25+,27+/m1/s1
InChIKeyPORVGBRMGCMVEH-RAHIQWLESA-N
MW669.71 g/mol
LogP6.40
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-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 151492200) has the molecular formula C32H31F4N7O3S and a molecular weight of 669.71 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,2S)-2-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID151492200
Molecular FormulaC32H31F4N7O3S
Molecular Weight669.71 g/mol
Exact Mass669.21
IUPAC Name4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-[(3R)-3-fluoropyrrolidin-1-yl]cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4N4CC[C@@H](F)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C32H31F4N7O3S/c1-18-28(19(2)46-41-18)26-12-11-22-23(17-43(30(22)38-26)47(44,45)21-7-4-3-5-8-21)29-24(32(34,35)36)15-37-31(40-29)39-25-9-6-10-27(25)42-14-13-20(33)16-42/h3-5,7-8,11-12,15,17,20,25,27H,6,9-10,13-14,16H2,1-2H3,(H,37,39,40)/t20-,25+,27+/m1/s1
InChIKeyPORVGBRMGCMVEH-RAHIQWLESA-N
XLogP6.40
TPSA119.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.71
LogP ≤ 56.40
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-[(3R)-3-fluoropyrrolidin-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,2S)-2-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 151492200) is 4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCC[C@@H]4N4CC[C@@H](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-[(3R)-3-fluoropyrrolidin-1-yl]cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is PORVGBRMGCMVEH-RAHIQWLESA-N. The full InChI is InChI=1S/C32H31F4N7O3S/c1-18-28(19(2)46-41-18)26-12-11-22-23(17-43(30(22)38-26)47(44,45)21-7-4-3-5-8-21)29-24(32(34,35)36)15-37-31(40-29)39-25-9-6-10-27(25)42-14-13-20(33)16-42/h3-5,7-8,11-12,15,17,20,25,27H,6,9-10,13-14,16H2,1-2H3,(H,37,39,40)/t20-,25+,27+/m1/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-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 669.71 g/mol, XLogP of 6.40, 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-[(3R)-3-fluoropyrrolidin-1-yl]cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 151492200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).