N-(3-aminocyclobutyl)-5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide

C26H21ClF2N6O2 — CID 126963155

IUPACN-(3-aminocyclobutyl)-5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
SMILESNC1CC(NC(=O)c2cc(NC(=O)c3cc(-c4ncccc4F)c(F)cc3Cl)n(-c3ccccc3)n2)C1
InChIInChI=1S/C26H21ClF2N6O2/c27-19-12-21(29)18(24-20(28)7-4-8-31-24)11-17(19)25(36)33-23-13-22(26(37)32-15-9-14(30)10-15)34-35(23)16-5-2-1-3-6-16/h1-8,11-15H,9-10,30H2,(H,32,37)(H,33,36)
InChIKeyGISGUAMXQWKWGW-UHFFFAOYSA-N
MW522.94 g/mol
LogP4.34
Rot. Bonds6

About N-(3-aminocyclobutyl)-5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide

N-(3-aminocyclobutyl)-5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide (PubChem CID 126963155) has the molecular formula C26H21ClF2N6O2 and a molecular weight of 522.94 g/mol. Its IUPAC name is N-(3-aminocyclobutyl)-5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-aminocyclobutyl)-5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
PubChem CID126963155
Molecular FormulaC26H21ClF2N6O2
Molecular Weight522.94 g/mol
Exact Mass522.14
IUPAC NameN-(3-aminocyclobutyl)-5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
SMILESNC1CC(NC(=O)c2cc(NC(=O)c3cc(-c4ncccc4F)c(F)cc3Cl)n(-c3ccccc3)n2)C1
InChIInChI=1S/C26H21ClF2N6O2/c27-19-12-21(29)18(24-20(28)7-4-8-31-24)11-17(19)25(36)33-23-13-22(26(37)32-15-9-14(30)10-15)34-35(23)16-5-2-1-3-6-16/h1-8,11-15H,9-10,30H2,(H,32,37)(H,33,36)
InChIKeyGISGUAMXQWKWGW-UHFFFAOYSA-N
XLogP4.34
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.94
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1-methylpyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide
CID 126962944
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-hydroxyethyl)-1-phenylpyrazole-3-carboxamide
CID 126962679
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4-fluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide
CID 126963233
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(3-hydroxycyclobutyl)-1-phenylpyrazole-3-carboxamide
CID 126962740
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-phenylpyrazole-3-carboxamide
CID 126963231
ethyl 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxylate
CID 118497025
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(2-hydroxyethoxy)ethyl]-1-phenylpyrazole-3-carboxamide
CID 126962963
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-phenylpyrazole-3-carboxamide
CID 126963245
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-1-phenylpyrazole-3-carboxamide
CID 126962970
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-[2-(triazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 126962957
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-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4,4-difluoropiperidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
CID 126963223

Frequently Asked Questions

What is the IUPAC name of N-(3-aminocyclobutyl)-5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-(3-aminocyclobutyl)-5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide (CID 126963155) is N-(3-aminocyclobutyl)-5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-(3-aminocyclobutyl)-5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-(3-aminocyclobutyl)-5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide is NC1CC(NC(=O)c2cc(NC(=O)c3cc(-c4ncccc4F)c(F)cc3Cl)n(-c3ccccc3)n2)C1.
What is the InChIKey of N-(3-aminocyclobutyl)-5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The InChIKey is GISGUAMXQWKWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N6O2/c27-19-12-21(29)18(24-20(28)7-4-8-31-24)11-17(19)25(36)33-23-13-22(26(37)32-15-9-14(30)10-15)34-35(23)16-5-2-1-3-6-16/h1-8,11-15H,9-10,30H2,(H,32,37)(H,33,36).
What are the key properties of N-(3-aminocyclobutyl)-5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
N-(3-aminocyclobutyl)-5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide has a molecular weight of 522.94 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminocyclobutyl)-5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126963155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).