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

C30H28F3N7O3 — CID 139330958

IUPAC(2S,5S)-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-phenylethyl)piperidine-1-carboxylic acid
SMILESCc1nocc1-c1ccc2c(-c3nc(N[C@H]4CC[C@H](CCc5ccccc5)N(C(=O)O)C4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C30H28F3N7O3/c1-17-23(16-43-39-17)25-12-11-21-22(13-34-27(21)37-25)26-24(30(31,32)33)14-35-28(38-26)36-19-8-10-20(40(15-19)29(41)42)9-7-18-5-3-2-4-6-18/h2-6,11-14,16,19-20H,7-10,15H2,1H3,(H,34,37)(H,41,42)(H,35,36,38)/t19-,20-/m0/s1
InChIKeyNZYIRHVZSMRDOG-PMACEKPBSA-N
MW591.59 g/mol
LogP6.56
Rot. Bonds7

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

(2S,5S)-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-phenylethyl)piperidine-1-carboxylic acid (PubChem CID 139330958) has the molecular formula C30H28F3N7O3 and a molecular weight of 591.59 g/mol. Its IUPAC name is (2S,5S)-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-phenylethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-phenylethyl)piperidine-1-carboxylic acid
PubChem CID139330958
Molecular FormulaC30H28F3N7O3
Molecular Weight591.59 g/mol
Exact Mass591.22
IUPAC Name(2S,5S)-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-phenylethyl)piperidine-1-carboxylic acid
SMILESCc1nocc1-c1ccc2c(-c3nc(N[C@H]4CC[C@H](CCc5ccccc5)N(C(=O)O)C4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C30H28F3N7O3/c1-17-23(16-43-39-17)25-12-11-21-22(13-34-27(21)37-25)26-24(30(31,32)33)14-35-28(38-26)36-19-8-10-20(40(15-19)29(41)42)9-7-18-5-3-2-4-6-18/h2-6,11-14,16,19-20H,7-10,15H2,1H3,(H,34,37)(H,41,42)(H,35,36,38)/t19-,20-/m0/s1
InChIKeyNZYIRHVZSMRDOG-PMACEKPBSA-N
XLogP6.56
TPSA133.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.59
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-phenylethyl)piperidine-1-carboxylic acid?
The IUPAC name of (2S,5S)-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-phenylethyl)piperidine-1-carboxylic acid (CID 139330958) is (2S,5S)-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-phenylethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-phenylethyl)piperidine-1-carboxylic acid?
The canonical SMILES for (2S,5S)-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-phenylethyl)piperidine-1-carboxylic acid is Cc1nocc1-c1ccc2c(-c3nc(N[C@H]4CC[C@H](CCc5ccccc5)N(C(=O)O)C4)ncc3C(F)(F)F)c[nH]c2n1.
What is the InChIKey of (2S,5S)-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-phenylethyl)piperidine-1-carboxylic acid?
The InChIKey is NZYIRHVZSMRDOG-PMACEKPBSA-N. The full InChI is InChI=1S/C30H28F3N7O3/c1-17-23(16-43-39-17)25-12-11-21-22(13-34-27(21)37-25)26-24(30(31,32)33)14-35-28(38-26)36-19-8-10-20(40(15-19)29(41)42)9-7-18-5-3-2-4-6-18/h2-6,11-14,16,19-20H,7-10,15H2,1H3,(H,34,37)(H,41,42)(H,35,36,38)/t19-,20-/m0/s1.
What are the key properties of (2S,5S)-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-phenylethyl)piperidine-1-carboxylic acid?
(2S,5S)-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-phenylethyl)piperidine-1-carboxylic acid has a molecular weight of 591.59 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(2-phenylethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 139330958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).