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

C26H20ClF3N6O2 — CID 126963233

IUPAC5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4-fluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide
SMILESO=C(NC1CNCC1F)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C26H20ClF3N6O2/c27-17-10-19(29)16(24-18(28)7-4-8-32-24)9-15(17)25(37)34-23-11-21(26(38)33-22-13-31-12-20(22)30)35-36(23)14-5-2-1-3-6-14/h1-11,20,22,31H,12-13H2,(H,33,38)(H,34,37)
InChIKeyVKRFHNFISUGOSB-UHFFFAOYSA-N
MW540.93 g/mol
LogP4.16
Rot. Bonds6

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

5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4-fluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide (PubChem CID 126963233) has the molecular formula C26H20ClF3N6O2 and a molecular weight of 540.93 g/mol. Its IUPAC name is 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4-fluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4-fluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide
PubChem CID126963233
Molecular FormulaC26H20ClF3N6O2
Molecular Weight540.93 g/mol
Exact Mass540.13
IUPAC Name5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4-fluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide
SMILESO=C(NC1CNCC1F)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C26H20ClF3N6O2/c27-17-10-19(29)16(24-18(28)7-4-8-32-24)9-15(17)25(37)34-23-11-21(26(38)33-22-13-31-12-20(22)30)35-36(23)14-5-2-1-3-6-14/h1-11,20,22,31H,12-13H2,(H,33,38)(H,34,37)
InChIKeyVKRFHNFISUGOSB-UHFFFAOYSA-N
XLogP4.16
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.93
LogP ≤ 54.16
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-[(3R,4S)-3-fluoropiperidin-4-yl]-1-phenylpyrazole-3-carboxamide
CID 126963231
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(3-fluoropiperidin-4-yl)-1-phenylpyrazole-3-carboxamide
CID 126962814
N-(3-aminocyclobutyl)-5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
CID 126963155
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-[(4,4-difluoropiperidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
CID 126963223
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-(2-hydroxyethoxy)ethyl]-1-phenylpyrazole-3-carboxamide
CID 126962963
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-1-phenylpyrazole-3-carboxamide
CID 126962970
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]-1-phenyl-N-[2-(triazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 126962957
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3-methyltriazol-4-yl)methyl]-1-phenylpyrazole-3-carboxamide
CID 126962981
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-(3-hydroxycyclobutyl)-1-phenylpyrazole-3-carboxamide
CID 126962740

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4-fluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4-fluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide (CID 126963233) is 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4-fluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4-fluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4-fluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide is O=C(NC1CNCC1F)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4-fluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide?
The InChIKey is VKRFHNFISUGOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N6O2/c27-17-10-19(29)16(24-18(28)7-4-8-32-24)9-15(17)25(37)34-23-11-21(26(38)33-22-13-31-12-20(22)30)35-36(23)14-5-2-1-3-6-14/h1-11,20,22,31H,12-13H2,(H,33,38)(H,34,37).
What are the key properties of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4-fluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide?
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4-fluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 540.93 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(4-fluoropyrrolidin-3-yl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126963233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).