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

C35H37F3N8O4 — CID 139330757

IUPAC(2S,5S)-2-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CC[C@@](C)(Cc5ccccc5)N(C(=O)O)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C35H37F3N8O4/c1-20-28(21(2)50-44-20)26-13-12-24-29(43-46(31(24)41-26)27-11-7-8-16-49-27)30-25(35(36,37)38)18-39-32(42-30)40-23-14-15-34(3,45(19-23)33(47)48)17-22-9-5-4-6-10-22/h4-6,9-10,12-13,18,23,27H,7-8,11,14-17,19H2,1-3H3,(H,47,48)(H,39,40,42)/t23-,27?,34-/m0/s1
InChIKeyUCHXQCVCUHUQSM-DJOITMKNSA-N
MW690.73 g/mol
LogP7.43
Rot. Bonds7

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

(2S,5S)-2-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid (PubChem CID 139330757) has the molecular formula C35H37F3N8O4 and a molecular weight of 690.73 g/mol. Its IUPAC name is (2S,5S)-2-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-2-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid
PubChem CID139330757
Molecular FormulaC35H37F3N8O4
Molecular Weight690.73 g/mol
Exact Mass690.29
IUPAC Name(2S,5S)-2-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CC[C@@](C)(Cc5ccccc5)N(C(=O)O)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C35H37F3N8O4/c1-20-28(21(2)50-44-20)26-13-12-24-29(43-46(31(24)41-26)27-11-7-8-16-49-27)30-25(35(36,37)38)18-39-32(42-30)40-23-14-15-34(3,45(19-23)33(47)48)17-22-9-5-4-6-10-22/h4-6,9-10,12-13,18,23,27H,7-8,11,14-17,19H2,1-3H3,(H,47,48)(H,39,40,42)/t23-,27?,34-/m0/s1
InChIKeyUCHXQCVCUHUQSM-DJOITMKNSA-N
XLogP7.43
TPSA144.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.73
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of (2S,5S)-2-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid (CID 139330757) is (2S,5S)-2-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2S,5S)-2-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (2S,5S)-2-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CC[C@@](C)(Cc5ccccc5)N(C(=O)O)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.
What is the InChIKey of (2S,5S)-2-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid?
The InChIKey is UCHXQCVCUHUQSM-DJOITMKNSA-N. The full InChI is InChI=1S/C35H37F3N8O4/c1-20-28(21(2)50-44-20)26-13-12-24-29(43-46(31(24)41-26)27-11-7-8-16-49-27)30-25(35(36,37)38)18-39-32(42-30)40-23-14-15-34(3,45(19-23)33(47)48)17-22-9-5-4-6-10-22/h4-6,9-10,12-13,18,23,27H,7-8,11,14-17,19H2,1-3H3,(H,47,48)(H,39,40,42)/t23-,27?,34-/m0/s1.
What are the key properties of (2S,5S)-2-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid?
(2S,5S)-2-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid has a molecular weight of 690.73 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-benzyl-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 139330757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).