5-[4-(3-acetamidopyrazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxamide

C21H16ClFN8O2 — CID 59354025

IUPAC5-[4-(3-acetamidopyrazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxamide
SMILESCC(=O)Nc1ccn(-c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(N)=O)c2)n1
InChIInChI=1S/C21H16ClFN8O2/c1-11(32)27-18-4-5-31(30-18)20-15(12-6-13(19(24)33)9-25-8-12)10-26-21(29-20)28-14-2-3-17(23)16(22)7-14/h2-10H,1H3,(H2,24,33)(H,26,28,29)(H,27,30,32)
InChIKeyNUVMVWNTCQEIQD-UHFFFAOYSA-N
MW466.86 g/mol
LogP3.32
Rot. Bonds6

About 5-[4-(3-acetamidopyrazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxamide

5-[4-(3-acetamidopyrazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxamide (PubChem CID 59354025) has the molecular formula C21H16ClFN8O2 and a molecular weight of 466.86 g/mol. Its IUPAC name is 5-[4-(3-acetamidopyrazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-(3-acetamidopyrazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxamide
PubChem CID59354025
Molecular FormulaC21H16ClFN8O2
Molecular Weight466.86 g/mol
Exact Mass466.11
IUPAC Name5-[4-(3-acetamidopyrazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxamide
SMILESCC(=O)Nc1ccn(-c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(N)=O)c2)n1
InChIInChI=1S/C21H16ClFN8O2/c1-11(32)27-18-4-5-31(30-18)20-15(12-6-13(19(24)33)9-25-8-12)10-26-21(29-20)28-14-2-3-17(23)16(22)7-14/h2-10H,1H3,(H2,24,33)(H,26,28,29)(H,27,30,32)
InChIKeyNUVMVWNTCQEIQD-UHFFFAOYSA-N
XLogP3.32
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.86
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353282
5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
CID 87528910
5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354582
ethyl 5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354205
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate
CID 59353235
5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
CID 59353417
ethyl 5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354687
5-[2-(3-chloro-4-fluoroanilino)-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-5-yl]pyridine-3-carboxamide
CID 59353216
5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353743
5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 59354305
5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353716
5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-propan-2-yloxypyridine-3-carboxylic acid
CID 59354392

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-acetamidopyrazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxamide?
The IUPAC name of 5-[4-(3-acetamidopyrazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxamide (CID 59354025) is 5-[4-(3-acetamidopyrazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-(3-acetamidopyrazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-[4-(3-acetamidopyrazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxamide is CC(=O)Nc1ccn(-c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(N)=O)c2)n1.
What is the InChIKey of 5-[4-(3-acetamidopyrazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxamide?
The InChIKey is NUVMVWNTCQEIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN8O2/c1-11(32)27-18-4-5-31(30-18)20-15(12-6-13(19(24)33)9-25-8-12)10-26-21(29-20)28-14-2-3-17(23)16(22)7-14/h2-10H,1H3,(H2,24,33)(H,26,28,29)(H,27,30,32).
What are the key properties of 5-[4-(3-acetamidopyrazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxamide?
5-[4-(3-acetamidopyrazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxamide has a molecular weight of 466.86 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-acetamidopyrazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59354025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).