5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide

C26H18ClF2N7O2 — CID 134152229

IUPAC5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide
SMILESO=C(NCc1cn[nH]c1)c1cc(NC(=O)c2cc(-c3ccc(F)cn3)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C26H18ClF2N7O2/c27-20-9-21(29)19(22-7-6-16(28)14-30-22)8-18(20)25(37)34-24-10-23(26(38)31-11-15-12-32-33-13-15)35-36(24)17-4-2-1-3-5-17/h1-10,12-14H,11H2,(H,31,38)(H,32,33)(H,34,37)
InChIKeyGIJAEQJEJJVPGD-UHFFFAOYSA-N
MW533.93 g/mol
LogP4.77
Rot. Bonds7

About 5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide

5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide (PubChem CID 134152229) has the molecular formula C26H18ClF2N7O2 and a molecular weight of 533.93 g/mol. Its IUPAC name is 5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide
PubChem CID134152229
Molecular FormulaC26H18ClF2N7O2
Molecular Weight533.93 g/mol
Exact Mass533.12
IUPAC Name5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide
SMILESO=C(NCc1cn[nH]c1)c1cc(NC(=O)c2cc(-c3ccc(F)cn3)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C26H18ClF2N7O2/c27-20-9-21(29)19(22-7-6-16(28)14-30-22)8-18(20)25(37)34-24-10-23(26(38)31-11-15-12-32-33-13-15)35-36(24)17-4-2-1-3-5-17/h1-10,12-14H,11H2,(H,31,38)(H,32,33)(H,34,37)
InChIKeyGIJAEQJEJJVPGD-UHFFFAOYSA-N
XLogP4.77
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.93
LogP ≤ 54.77
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-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of 5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide (CID 134152229) is 5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide is O=C(NCc1cn[nH]c1)c1cc(NC(=O)c2cc(-c3ccc(F)cn3)c(F)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is GIJAEQJEJJVPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF2N7O2/c27-20-9-21(29)19(22-7-6-16(28)14-30-22)8-18(20)25(37)34-24-10-23(26(38)31-11-15-12-32-33-13-15)35-36(24)17-4-2-1-3-5-17/h1-10,12-14H,11H2,(H,31,38)(H,32,33)(H,34,37).
What are the key properties of 5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide?
5-[[2-chloro-4-fluoro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 533.93 g/mol, XLogP of 4.77, 7 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-(5-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 134152229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).