(2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-benzyl-2-methylpiperidine-1-carboxylic acid

C36H32F3N7O5S — CID 139331068

IUPAC(2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-benzyl-2-methylpiperidine-1-carboxylic acid
SMILESCc1nocc1-c1ccc2c(-c3nc(N[C@H]4CC[C@@](C)(Cc5ccccc5)N(C(=O)O)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C36H32F3N7O5S/c1-22-28(21-51-44-22)30-14-13-26-27(20-46(32(26)42-30)52(49,50)25-11-7-4-8-12-25)31-29(36(37,38)39)18-40-33(43-31)41-24-15-16-35(2,45(19-24)34(47)48)17-23-9-5-3-6-10-23/h3-14,18,20-21,24H,15-17,19H2,1-2H3,(H,47,48)(H,40,41,43)/t24-,35-/m0/s1
InChIKeyHGVJCOGRYWAEIR-AOXBRHMESA-N
MW731.76 g/mol
LogP7.27
Rot. Bonds8

About (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-benzyl-2-methylpiperidine-1-carboxylic acid

(2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-benzyl-2-methylpiperidine-1-carboxylic acid (PubChem CID 139331068) has the molecular formula C36H32F3N7O5S and a molecular weight of 731.76 g/mol. Its IUPAC name is (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-benzyl-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-benzyl-2-methylpiperidine-1-carboxylic acid
PubChem CID139331068
Molecular FormulaC36H32F3N7O5S
Molecular Weight731.76 g/mol
Exact Mass731.21
IUPAC Name(2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-benzyl-2-methylpiperidine-1-carboxylic acid
SMILESCc1nocc1-c1ccc2c(-c3nc(N[C@H]4CC[C@@](C)(Cc5ccccc5)N(C(=O)O)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C36H32F3N7O5S/c1-22-28(21-51-44-22)30-14-13-26-27(20-46(32(26)42-30)52(49,50)25-11-7-4-8-12-25)31-29(36(37,38)39)18-40-33(43-31)41-24-15-16-35(2,45(19-24)34(47)48)17-23-9-5-3-6-10-23/h3-14,18,20-21,24H,15-17,19H2,1-2H3,(H,47,48)(H,40,41,43)/t24-,35-/m0/s1
InChIKeyHGVJCOGRYWAEIR-AOXBRHMESA-N
XLogP7.27
TPSA156.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.76
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-benzyl-2-methylpiperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-benzyl-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-benzyl-2-methylpiperidine-1-carboxylic acid (CID 139331068) is (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-benzyl-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-benzyl-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-benzyl-2-methylpiperidine-1-carboxylic acid is Cc1nocc1-c1ccc2c(-c3nc(N[C@H]4CC[C@@](C)(Cc5ccccc5)N(C(=O)O)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-benzyl-2-methylpiperidine-1-carboxylic acid?
The InChIKey is HGVJCOGRYWAEIR-AOXBRHMESA-N. The full InChI is InChI=1S/C36H32F3N7O5S/c1-22-28(21-51-44-22)30-14-13-26-27(20-46(32(26)42-30)52(49,50)25-11-7-4-8-12-25)31-29(36(37,38)39)18-40-33(43-31)41-24-15-16-35(2,45(19-24)34(47)48)17-23-9-5-3-6-10-23/h3-14,18,20-21,24H,15-17,19H2,1-2H3,(H,47,48)(H,40,41,43)/t24-,35-/m0/s1.
What are the key properties of (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-benzyl-2-methylpiperidine-1-carboxylic acid?
(2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-benzyl-2-methylpiperidine-1-carboxylic acid has a molecular weight of 731.76 g/mol, XLogP of 7.27, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-benzyl-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 139331068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).