N-(3-fluorophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazole-4-carboxamide

C26H20FN7OS — CID 72708354

IUPACN-(3-fluorophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(Nc2nc(C(=O)Nc3cccc(F)c3)cs2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C26H20FN7OS/c1-16-7-8-20(13-22(16)33-25-29-11-9-21(32-25)17-4-3-10-28-14-17)31-26-34-23(15-36-26)24(35)30-19-6-2-5-18(27)12-19/h2-15H,1H3,(H,30,35)(H,31,34)(H,29,32,33)
InChIKeyPYGGFTKEUGJWOO-UHFFFAOYSA-N
MW497.56 g/mol
LogP6.18
Rot. Bonds7

About N-(3-fluorophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazole-4-carboxamide

N-(3-fluorophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazole-4-carboxamide (PubChem CID 72708354) has the molecular formula C26H20FN7OS and a molecular weight of 497.56 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazole-4-carboxamide
PubChem CID72708354
Molecular FormulaC26H20FN7OS
Molecular Weight497.56 g/mol
Exact Mass497.14
IUPAC NameN-(3-fluorophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(Nc2nc(C(=O)Nc3cccc(F)c3)cs2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C26H20FN7OS/c1-16-7-8-20(13-22(16)33-25-29-11-9-21(32-25)17-4-3-10-28-14-17)31-26-34-23(15-36-26)24(35)30-19-6-2-5-18(27)12-19/h2-15H,1H3,(H,30,35)(H,31,34)(H,29,32,33)
InChIKeyPYGGFTKEUGJWOO-UHFFFAOYSA-N
XLogP6.18
TPSA104.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazole-4-carboxamide (CID 72708354) is N-(3-fluorophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazole-4-carboxamide is Cc1ccc(Nc2nc(C(=O)Nc3cccc(F)c3)cs2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazole-4-carboxamide?
The InChIKey is PYGGFTKEUGJWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7OS/c1-16-7-8-20(13-22(16)33-25-29-11-9-21(32-25)17-4-3-10-28-14-17)31-26-34-23(15-36-26)24(35)30-19-6-2-5-18(27)12-19/h2-15H,1H3,(H,30,35)(H,31,34)(H,29,32,33).
What are the key properties of N-(3-fluorophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazole-4-carboxamide?
N-(3-fluorophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazole-4-carboxamide has a molecular weight of 497.56 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 72708354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).