(5S)-5-[[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]-3,3-dimethylpiperidine-1-carboxylic acid

C31H30F3N7O5S — CID 139330758

IUPAC(5S)-5-[[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]-3,3-dimethylpiperidine-1-carboxylic acid
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CN(C(=O)O)CC(C)(C)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C31H30F3N7O5S/c1-17-25(18(2)46-39-17)24-11-10-21-22(15-41(27(21)37-24)47(44,45)20-8-6-5-7-9-20)26-23(31(32,33)34)13-35-28(38-26)36-19-12-30(3,4)16-40(14-19)29(42)43/h5-11,13,15,19H,12,14,16H2,1-4H3,(H,42,43)(H,35,36,38)/t19-/m0/s1
InChIKeyFQCAXJMUIQAXHG-IBGZPJMESA-N
MW669.69 g/mol
LogP6.21
Rot. Bonds6

About (5S)-5-[[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]-3,3-dimethylpiperidine-1-carboxylic acid

(5S)-5-[[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]-3,3-dimethylpiperidine-1-carboxylic acid (PubChem CID 139330758) has the molecular formula C31H30F3N7O5S and a molecular weight of 669.69 g/mol. Its IUPAC name is (5S)-5-[[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]-3,3-dimethylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-[[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]-3,3-dimethylpiperidine-1-carboxylic acid
PubChem CID139330758
Molecular FormulaC31H30F3N7O5S
Molecular Weight669.69 g/mol
Exact Mass669.20
IUPAC Name(5S)-5-[[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]-3,3-dimethylpiperidine-1-carboxylic acid
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CN(C(=O)O)CC(C)(C)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C31H30F3N7O5S/c1-17-25(18(2)46-39-17)24-11-10-21-22(15-41(27(21)37-24)47(44,45)20-8-6-5-7-9-20)26-23(31(32,33)34)13-35-28(38-26)36-19-12-30(3,4)16-40(14-19)29(42)43/h5-11,13,15,19H,12,14,16H2,1-4H3,(H,42,43)(H,35,36,38)/t19-/m0/s1
InChIKeyFQCAXJMUIQAXHG-IBGZPJMESA-N
XLogP6.21
TPSA156.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.69
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[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]-3,3-dimethylpiperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[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]-3,3-dimethylpiperidine-1-carboxylic acid?
The IUPAC name of (5S)-5-[[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]-3,3-dimethylpiperidine-1-carboxylic acid (CID 139330758) is (5S)-5-[[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]-3,3-dimethylpiperidine-1-carboxylic acid.
What is the SMILES notation for (5S)-5-[[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]-3,3-dimethylpiperidine-1-carboxylic acid?
The canonical SMILES for (5S)-5-[[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]-3,3-dimethylpiperidine-1-carboxylic acid is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CN(C(=O)O)CC(C)(C)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of (5S)-5-[[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]-3,3-dimethylpiperidine-1-carboxylic acid?
The InChIKey is FQCAXJMUIQAXHG-IBGZPJMESA-N. The full InChI is InChI=1S/C31H30F3N7O5S/c1-17-25(18(2)46-39-17)24-11-10-21-22(15-41(27(21)37-24)47(44,45)20-8-6-5-7-9-20)26-23(31(32,33)34)13-35-28(38-26)36-19-12-30(3,4)16-40(14-19)29(42)43/h5-11,13,15,19H,12,14,16H2,1-4H3,(H,42,43)(H,35,36,38)/t19-/m0/s1.
What are the key properties of (5S)-5-[[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]-3,3-dimethylpiperidine-1-carboxylic acid?
(5S)-5-[[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]-3,3-dimethylpiperidine-1-carboxylic acid has a molecular weight of 669.69 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[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]-3,3-dimethylpiperidine-1-carboxylic acid is sourced from PubChem (CID 139330758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).