N-[(1R,3R)-3-aminocyclopentyl]-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide

C27H23Cl2FN6O2 — CID 126963184

IUPACN-[(1R,3R)-3-aminocyclopentyl]-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
SMILESN[C@@H]1CC[C@@H](NC(=O)c2cc(NC(=O)c3cc(-c4ccc(F)cn4)c(Cl)cc3Cl)n(-c3ccccc3)n2)C1
InChIInChI=1S/C27H23Cl2FN6O2/c28-21-12-22(29)20(11-19(21)23-9-6-15(30)14-32-23)26(37)34-25-13-24(27(38)33-17-8-7-16(31)10-17)35-36(25)18-4-2-1-3-5-18/h1-6,9,11-14,16-17H,7-8,10,31H2,(H,33,38)(H,34,37)/t16-,17-/m1/s1
InChIKeyGPXJMXXWJOXFNG-IAGOWNOFSA-N
MW553.43 g/mol
LogP5.24
Rot. Bonds6

About N-[(1R,3R)-3-aminocyclopentyl]-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide

N-[(1R,3R)-3-aminocyclopentyl]-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide (PubChem CID 126963184) has the molecular formula C27H23Cl2FN6O2 and a molecular weight of 553.43 g/mol. Its IUPAC name is N-[(1R,3R)-3-aminocyclopentyl]-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,3R)-3-aminocyclopentyl]-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
PubChem CID126963184
Molecular FormulaC27H23Cl2FN6O2
Molecular Weight553.43 g/mol
Exact Mass552.12
IUPAC NameN-[(1R,3R)-3-aminocyclopentyl]-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
SMILESN[C@@H]1CC[C@@H](NC(=O)c2cc(NC(=O)c3cc(-c4ccc(F)cn4)c(Cl)cc3Cl)n(-c3ccccc3)n2)C1
InChIInChI=1S/C27H23Cl2FN6O2/c28-21-12-22(29)20(11-19(21)23-9-6-15(30)14-32-23)26(37)34-25-13-24(27(38)33-17-8-7-16(31)10-17)35-36(25)18-4-2-1-3-5-18/h1-6,9,11-14,16-17H,7-8,10,31H2,(H,33,38)(H,34,37)/t16-,17-/m1/s1
InChIKeyGPXJMXXWJOXFNG-IAGOWNOFSA-N
XLogP5.24
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.43
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(azetidin-3-yl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 126963176
5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3S)-5-oxopyrrolidin-3-yl]-1-phenylpyrazole-3-carboxamide
CID 126962923
N-(3-aminopropyl)-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 126963182
5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[2-(methylamino)ethyl]-1-phenylpyrazole-3-carboxamide
CID 126963175
N-(3-aminocyclobutyl)-5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 126963155
5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,3,4-oxadiazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
CID 126962878
5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-phenylpyrazole-3-carboxamide
CID 126962888
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(3-hydroxycyclobutyl)-1-phenylpyrazole-3-carboxamide
CID 126962740
N-(1-acetylpiperidin-4-yl)-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
CID 126963131
5-[(2,4-dichloro-5-pyridin-2-ylbenzoyl)amino]-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-1-phenylpyrazole-3-carboxamide
CID 126963049
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(4-hydroxy-4-methylcyclohexyl)-1-phenylpyrazole-3-carboxamide
CID 126962763
5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide
CID 134152229

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-aminocyclopentyl]-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[(1R,3R)-3-aminocyclopentyl]-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide (CID 126963184) is N-[(1R,3R)-3-aminocyclopentyl]-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1R,3R)-3-aminocyclopentyl]-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1R,3R)-3-aminocyclopentyl]-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide is N[C@@H]1CC[C@@H](NC(=O)c2cc(NC(=O)c3cc(-c4ccc(F)cn4)c(Cl)cc3Cl)n(-c3ccccc3)n2)C1.
What is the InChIKey of N-[(1R,3R)-3-aminocyclopentyl]-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The InChIKey is GPXJMXXWJOXFNG-IAGOWNOFSA-N. The full InChI is InChI=1S/C27H23Cl2FN6O2/c28-21-12-22(29)20(11-19(21)23-9-6-15(30)14-32-23)26(37)34-25-13-24(27(38)33-17-8-7-16(31)10-17)35-36(25)18-4-2-1-3-5-18/h1-6,9,11-14,16-17H,7-8,10,31H2,(H,33,38)(H,34,37)/t16-,17-/m1/s1.
What are the key properties of N-[(1R,3R)-3-aminocyclopentyl]-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
N-[(1R,3R)-3-aminocyclopentyl]-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide has a molecular weight of 553.43 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-3-aminocyclopentyl]-5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126963184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).