(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide

C25H27F3N8O2 — CID 139331168

IUPAC(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CNC[C@H](C(=O)N(C)C)C4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C25H27F3N8O2/c1-12-20(13(2)38-35-12)19-6-5-16-17(10-30-22(16)33-19)21-18(25(26,27)28)11-31-24(34-21)32-15-7-14(8-29-9-15)23(37)36(3)4/h5-6,10-11,14-15,29H,7-9H2,1-4H3,(H,30,33)(H,31,32,34)/t14-,15+/m1/s1
InChIKeyGOYSZHUVTGHBLF-CABCVRRESA-N
MW528.54 g/mol
LogP3.79
Rot. Bonds5

About (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide

(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide (PubChem CID 139331168) has the molecular formula C25H27F3N8O2 and a molecular weight of 528.54 g/mol. Its IUPAC name is (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide
PubChem CID139331168
Molecular FormulaC25H27F3N8O2
Molecular Weight528.54 g/mol
Exact Mass528.22
IUPAC Name(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CNC[C@H](C(=O)N(C)C)C4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C25H27F3N8O2/c1-12-20(13(2)38-35-12)19-6-5-16-17(10-30-22(16)33-19)21-18(25(26,27)28)11-31-24(34-21)32-15-7-14(8-29-9-15)23(37)36(3)4/h5-6,10-11,14-15,29H,7-9H2,1-4H3,(H,30,33)(H,31,32,34)/t14-,15+/m1/s1
InChIKeyGOYSZHUVTGHBLF-CABCVRRESA-N
XLogP3.79
TPSA124.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide?
The IUPAC name of (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide (CID 139331168) is (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CNC[C@H](C(=O)N(C)C)C4)ncc3C(F)(F)F)c[nH]c2n1.
What is the InChIKey of (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide?
The InChIKey is GOYSZHUVTGHBLF-CABCVRRESA-N. The full InChI is InChI=1S/C25H27F3N8O2/c1-12-20(13(2)38-35-12)19-6-5-16-17(10-30-22(16)33-19)21-18(25(26,27)28)11-31-24(34-21)32-15-7-14(8-29-9-15)23(37)36(3)4/h5-6,10-11,14-15,29H,7-9H2,1-4H3,(H,30,33)(H,31,32,34)/t14-,15+/m1/s1.
What are the key properties of (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide?
(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide is sourced from PubChem (CID 139331168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).