N-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide

C25H22ClFN6O2 — CID 126963152

IUPACN-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
SMILESC[C@@H](CN)NC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C25H22ClFN6O2/c1-15(14-28)30-25(35)22-13-23(33(32-22)16-7-3-2-4-8-16)31-24(34)17-11-18(20(27)12-19(17)26)21-9-5-6-10-29-21/h2-13,15H,14,28H2,1H3,(H,30,35)(H,31,34)/t15-/m0/s1
InChIKeyJLLMDYAOOKBGHF-HNNXBMFYSA-N
MW492.94 g/mol
LogP4.06
Rot. Bonds7

About N-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide

N-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide (PubChem CID 126963152) has the molecular formula C25H22ClFN6O2 and a molecular weight of 492.94 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
PubChem CID126963152
Molecular FormulaC25H22ClFN6O2
Molecular Weight492.94 g/mol
Exact Mass492.15
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
SMILESC[C@@H](CN)NC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C25H22ClFN6O2/c1-15(14-28)30-25(35)22-13-23(33(32-22)16-7-3-2-4-8-16)31-24(34)17-11-18(20(27)12-19(17)26)21-9-5-6-10-29-21/h2-13,15H,14,28H2,1H3,(H,30,35)(H,31,34)/t15-/m0/s1
InChIKeyJLLMDYAOOKBGHF-HNNXBMFYSA-N
XLogP4.06
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[1-(1-methylimidazol-4-yl)ethyl]-1-phenylpyrazole-3-carboxamide
CID 126962853
ethyl 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxylate
CID 118497085
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-1-phenylpyrazole-3-carboxamide
CID 126962970
N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
CID 126962840
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(3-hydroxycyclobutyl)-1-phenylpyrazole-3-carboxamide
CID 126962740
2-chloro-N-[3-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-4-fluoro-5-pyridin-2-ylbenzamide
CID 126962830
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(pyrazin-2-ylmethyl)pyrazole-3-carboxamide
CID 126963097
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(1,3-oxazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
CID 126962741
2-[[5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carbonyl]amino]ethyl dihydrogen phosphate
CID 118497020
N-(1-acetylpiperidin-4-yl)-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
CID 126963131
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(4-hydroxy-4-methylcyclohexyl)-1-phenylpyrazole-3-carboxamide
CID 126962763
2-chloro-N-(3-cyano-1-phenylpyrazol-5-yl)-4-fluoro-5-pyridin-2-ylbenzamide
CID 118497180

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide (CID 126963152) is N-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide is C[C@@H](CN)NC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide?
The InChIKey is JLLMDYAOOKBGHF-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22ClFN6O2/c1-15(14-28)30-25(35)22-13-23(33(32-22)16-7-3-2-4-8-16)31-24(34)17-11-18(20(27)12-19(17)26)21-9-5-6-10-29-21/h2-13,15H,14,28H2,1H3,(H,30,35)(H,31,34)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide?
N-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide has a molecular weight of 492.94 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126963152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).