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

C22H21F3N8OS — CID 139339517

IUPAC(3R,5S)-N-methyl-5-[[4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3-carboxamide
SMILESCNC(=O)[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(-c5nccs5)ccc34)n2)C1
InChIInChI=1S/C22H21F3N8OS/c1-26-19(34)11-6-12(8-27-7-11)31-21-30-10-15(22(23,24)25)17(33-21)14-9-29-18-13(14)2-3-16(32-18)20-28-4-5-35-20/h2-5,9-12,27H,6-8H2,1H3,(H,26,34)(H,29,32)(H,30,31,33)/t11-,12+/m1/s1
InChIKeyGZZZIYYDEQOXNL-NEPJUHHUSA-N
MW502.53 g/mol
LogP3.30
Rot. Bonds5

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

(3R,5S)-N-methyl-5-[[4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3-carboxamide (PubChem CID 139339517) has the molecular formula C22H21F3N8OS and a molecular weight of 502.53 g/mol. Its IUPAC name is (3R,5S)-N-methyl-5-[[4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-methyl-5-[[4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3-carboxamide
PubChem CID139339517
Molecular FormulaC22H21F3N8OS
Molecular Weight502.53 g/mol
Exact Mass502.15
IUPAC Name(3R,5S)-N-methyl-5-[[4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3-carboxamide
SMILESCNC(=O)[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(-c5nccs5)ccc34)n2)C1
InChIInChI=1S/C22H21F3N8OS/c1-26-19(34)11-6-12(8-27-7-11)31-21-30-10-15(22(23,24)25)17(33-21)14-9-29-18-13(14)2-3-16(32-18)20-28-4-5-35-20/h2-5,9-12,27H,6-8H2,1H3,(H,26,34)(H,29,32)(H,30,31,33)/t11-,12+/m1/s1
InChIKeyGZZZIYYDEQOXNL-NEPJUHHUSA-N
XLogP3.30
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-methyl-5-[[4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-N-methyl-5-[[4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3-carboxamide (CID 139339517) is (3R,5S)-N-methyl-5-[[4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-methyl-5-[[4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-N-methyl-5-[[4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3-carboxamide is CNC(=O)[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(-c5nccs5)ccc34)n2)C1.
What is the InChIKey of (3R,5S)-N-methyl-5-[[4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3-carboxamide?
The InChIKey is GZZZIYYDEQOXNL-NEPJUHHUSA-N. The full InChI is InChI=1S/C22H21F3N8OS/c1-26-19(34)11-6-12(8-27-7-11)31-21-30-10-15(22(23,24)25)17(33-21)14-9-29-18-13(14)2-3-16(32-18)20-28-4-5-35-20/h2-5,9-12,27H,6-8H2,1H3,(H,26,34)(H,29,32)(H,30,31,33)/t11-,12+/m1/s1.
What are the key properties of (3R,5S)-N-methyl-5-[[4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3-carboxamide?
(3R,5S)-N-methyl-5-[[4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3-carboxamide has a molecular weight of 502.53 g/mol, XLogP of 3.30, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-methyl-5-[[4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3-carboxamide is sourced from PubChem (CID 139339517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).