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

C25H25F3N8O4 — CID 139330931

IUPAC(3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylic acid
SMILESCNC(=O)[C@@H]1C[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(-c5c(C)noc5C)ccc34)n2)CN(C(=O)O)C1
InChIInChI=1S/C25H25F3N8O4/c1-11-19(12(2)40-35-11)18-5-4-15-16(7-30-21(15)33-18)20-17(25(26,27)28)8-31-23(34-20)32-14-6-13(22(37)29-3)9-36(10-14)24(38)39/h4-5,7-8,13-14H,6,9-10H2,1-3H3,(H,29,37)(H,30,33)(H,38,39)(H,31,32,34)/t13-,14+/m1/s1
InChIKeyDYEDBWKMNOSOAW-KGLIPLIRSA-N
MW558.52 g/mol
LogP3.84
Rot. Bonds5

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

(3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylic acid (PubChem CID 139330931) has the molecular formula C25H25F3N8O4 and a molecular weight of 558.52 g/mol. Its IUPAC name is (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylic acid
PubChem CID139330931
Molecular FormulaC25H25F3N8O4
Molecular Weight558.52 g/mol
Exact Mass558.20
IUPAC Name(3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylic acid
SMILESCNC(=O)[C@@H]1C[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(-c5c(C)noc5C)ccc34)n2)CN(C(=O)O)C1
InChIInChI=1S/C25H25F3N8O4/c1-11-19(12(2)40-35-11)18-5-4-15-16(7-30-21(15)33-18)20-17(25(26,27)28)8-31-23(34-20)32-14-6-13(22(37)29-3)9-36(10-14)24(38)39/h4-5,7-8,13-14H,6,9-10H2,1-3H3,(H,29,37)(H,30,33)(H,38,39)(H,31,32,34)/t13-,14+/m1/s1
InChIKeyDYEDBWKMNOSOAW-KGLIPLIRSA-N
XLogP3.84
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.52
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylic acid?
The IUPAC name of (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylic acid (CID 139330931) is (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylic acid is CNC(=O)[C@@H]1C[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(-c5c(C)noc5C)ccc34)n2)CN(C(=O)O)C1.
What is the InChIKey of (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylic acid?
The InChIKey is DYEDBWKMNOSOAW-KGLIPLIRSA-N. The full InChI is InChI=1S/C25H25F3N8O4/c1-11-19(12(2)40-35-11)18-5-4-15-16(7-30-21(15)33-18)20-17(25(26,27)28)8-31-23(34-20)32-14-6-13(22(37)29-3)9-36(10-14)24(38)39/h4-5,7-8,13-14H,6,9-10H2,1-3H3,(H,29,37)(H,30,33)(H,38,39)(H,31,32,34)/t13-,14+/m1/s1.
What are the key properties of (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylic acid?
(3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylic acid has a molecular weight of 558.52 g/mol, XLogP of 3.84, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 139330931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).