5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-phenylpyrazole-3-carboxamide

C27H22ClF3N6O2 — CID 126963231

IUPAC5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-phenylpyrazole-3-carboxamide
SMILESO=C(N[C@H]1CCNC[C@H]1F)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C27H22ClF3N6O2/c28-18-12-20(30)17(25-19(29)7-4-9-33-25)11-16(18)26(38)35-24-13-23(36-37(24)15-5-2-1-3-6-15)27(39)34-22-8-10-32-14-21(22)31/h1-7,9,11-13,21-22,32H,8,10,14H2,(H,34,39)(H,35,38)/t21-,22+/m1/s1
InChIKeyGUWKIZWXKYPMEJ-YADHBBJMSA-N
MW554.96 g/mol
LogP4.55
Rot. Bonds6

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

5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126963231) has the molecular formula C27H22ClF3N6O2 and a molecular weight of 554.96 g/mol. Its IUPAC name is 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-phenylpyrazole-3-carboxamide
PubChem CID126963231
Molecular FormulaC27H22ClF3N6O2
Molecular Weight554.96 g/mol
Exact Mass554.14
IUPAC Name5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-phenylpyrazole-3-carboxamide
SMILESO=C(N[C@H]1CCNC[C@H]1F)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C27H22ClF3N6O2/c28-18-12-20(30)17(25-19(29)7-4-9-33-25)11-16(18)26(38)35-24-13-23(36-37(24)15-5-2-1-3-6-15)27(39)34-22-8-10-32-14-21(22)31/h1-7,9,11-13,21-22,32H,8,10,14H2,(H,34,39)(H,35,38)/t21-,22+/m1/s1
InChIKeyGUWKIZWXKYPMEJ-YADHBBJMSA-N
XLogP4.55
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.96
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 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) is 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-phenylpyrazole-3-carboxamide is O=C(N[C@H]1CCNC[C@H]1F)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-[(3R,4S)-3-fluoropiperidin-4-yl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is GUWKIZWXKYPMEJ-YADHBBJMSA-N. The full InChI is InChI=1S/C27H22ClF3N6O2/c28-18-12-20(30)17(25-19(29)7-4-9-33-25)11-16(18)26(38)35-24-13-23(36-37(24)15-5-2-1-3-6-15)27(39)34-22-8-10-32-14-21(22)31/h1-7,9,11-13,21-22,32H,8,10,14H2,(H,34,39)(H,35,38)/t21-,22+/m1/s1.
What are the key properties of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-phenylpyrazole-3-carboxamide?
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 554.96 g/mol, XLogP of 4.55, 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-[(3R,4S)-3-fluoropiperidin-4-yl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126963231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).