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 162491494

IUPACN-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)C1CNCC(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)
InChIKeyGZZZIYYDEQOXNL-UHFFFAOYSA-N
MW502.53 g/mol
LogP3.30
Rot. Bonds5

About 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

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 162491494) has the molecular formula C22H21F3N8OS and a molecular weight of 502.53 g/mol. Its IUPAC name is 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 NameN-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 CID162491494
Molecular FormulaC22H21F3N8OS
Molecular Weight502.53 g/mol
Exact Mass502.15
IUPAC NameN-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)C1CNCC(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)
InChIKeyGZZZIYYDEQOXNL-UHFFFAOYSA-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 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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Related Compounds

N-[(1R)-4-amino-4-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]butyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 24861117
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide
CID 59362449
N-[(1R)-2-acetamido-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362487
N-[(1R)-2-amino-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362612
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]pyridine-3-carboxamide
CID 59362645
2-(1H-indol-3-ylmethyl)-9-[5-(1,3-thiazol-2-yl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 67251958
US10030016, Example 6.11
CID 68160422
US10030016, Example 6.10
CID 68160992
1-[(3,4-difluorophenyl)methyl]-N-[4-(dimethylamino)-4-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]butyl]-2-oxopyridine-3-carboxamide
CID 72270829
N-{4-[(3S)-3-Aminopiperidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 86726673
2-methyl-N-[3-[5-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 89630052
2-methyl-N-[3-[5-(1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 91928608

Frequently Asked Questions

What is the IUPAC name of 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 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 162491494) is 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 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 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)C1CNCC(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(-c5nccs5)ccc34)n2)C1.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 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?
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 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 162491494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).