6-[[5-[[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]methyl]-1,3-thiazol-2-yl]amino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide

C23H25F2N7O2S — CID 22019165

IUPAC6-[[5-[[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]methyl]-1,3-thiazol-2-yl]amino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide
SMILESCNCCNC(=O)c1ccc(Nc2ncc(CNc3cc(C(=O)NC4CC4)c(F)cc3F)s2)nc1
InChIInChI=1S/C23H25F2N7O2S/c1-26-6-7-27-21(33)13-2-5-20(29-10-13)32-23-30-12-15(35-23)11-28-19-8-16(17(24)9-18(19)25)22(34)31-14-3-4-14/h2,5,8-10,12,14,26,28H,3-4,6-7,11H2,1H3,(H,27,33)(H,31,34)(H,29,30,32)
InChIKeyCCQAQMVQLUJEJM-UHFFFAOYSA-N
MW501.56 g/mol
LogP3.01
Rot. Bonds11

About 6-[[5-[[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]methyl]-1,3-thiazol-2-yl]amino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide

6-[[5-[[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]methyl]-1,3-thiazol-2-yl]amino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide (PubChem CID 22019165) has the molecular formula C23H25F2N7O2S and a molecular weight of 501.56 g/mol. Its IUPAC name is 6-[[5-[[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]methyl]-1,3-thiazol-2-yl]amino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[5-[[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]methyl]-1,3-thiazol-2-yl]amino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide
PubChem CID22019165
Molecular FormulaC23H25F2N7O2S
Molecular Weight501.56 g/mol
Exact Mass501.18
IUPAC Name6-[[5-[[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]methyl]-1,3-thiazol-2-yl]amino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide
SMILESCNCCNC(=O)c1ccc(Nc2ncc(CNc3cc(C(=O)NC4CC4)c(F)cc3F)s2)nc1
InChIInChI=1S/C23H25F2N7O2S/c1-26-6-7-27-21(33)13-2-5-20(29-10-13)32-23-30-12-15(35-23)11-28-19-8-16(17(24)9-18(19)25)22(34)31-14-3-4-14/h2,5,8-10,12,14,26,28H,3-4,6-7,11H2,1H3,(H,27,33)(H,31,34)(H,29,30,32)
InChIKeyCCQAQMVQLUJEJM-UHFFFAOYSA-N
XLogP3.01
TPSA120.07 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-6-[[5-[[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]methyl]-1,3-thiazol-2-yl]amino]-N-methylpyridine-3-carboxamide
CID 22019170
3-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]methylamino]-N-cyclopropyl-4-fluorobenzamide
CID 22019144
4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 87446079
N-[3-(dimethylamino)propyl]-4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
CID 22019095
4-fluoro-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 22019132
4-fluoro-N-(morpholin-4-ylmethyl)-3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzamide
CID 11676598
methyl 3-[[[5-(cyclopropylcarbamoyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate
CID 167979420
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-cyclopropylbenzamide
CID 168579845
3-[4-[5-(cyclopropylcarbamoyl)-4-fluoro-2-methylphenyl]pyrazol-1-yl]-N-[2-(methylamino)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 134328512
6-methyl-N-[2-(methylamino)ethyl]pyridine-3-carboxamide
CID 62657976
6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 109159404
N-cyclobutyl-6-(ethylamino)pyridine-3-carboxamide
CID 62415039

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]methyl]-1,3-thiazol-2-yl]amino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide?
The IUPAC name of 6-[[5-[[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]methyl]-1,3-thiazol-2-yl]amino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide (CID 22019165) is 6-[[5-[[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]methyl]-1,3-thiazol-2-yl]amino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[5-[[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]methyl]-1,3-thiazol-2-yl]amino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[5-[[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]methyl]-1,3-thiazol-2-yl]amino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide is CNCCNC(=O)c1ccc(Nc2ncc(CNc3cc(C(=O)NC4CC4)c(F)cc3F)s2)nc1.
What is the InChIKey of 6-[[5-[[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]methyl]-1,3-thiazol-2-yl]amino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide?
The InChIKey is CCQAQMVQLUJEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O2S/c1-26-6-7-27-21(33)13-2-5-20(29-10-13)32-23-30-12-15(35-23)11-28-19-8-16(17(24)9-18(19)25)22(34)31-14-3-4-14/h2,5,8-10,12,14,26,28H,3-4,6-7,11H2,1H3,(H,27,33)(H,31,34)(H,29,30,32).
What are the key properties of 6-[[5-[[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]methyl]-1,3-thiazol-2-yl]amino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide?
6-[[5-[[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]methyl]-1,3-thiazol-2-yl]amino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 3.01, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[[5-(cyclopropylcarbamoyl)-2,4-difluoroanilino]methyl]-1,3-thiazol-2-yl]amino]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 22019165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).