5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-1-phenylpyrazole-3-carboxamide

C29H22ClFN6O3 — CID 126963144

IUPAC5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-1-phenylpyrazole-3-carboxamide
SMILESO=C(NCc1cccc(CO)n1)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C29H22ClFN6O3/c30-23-14-24(31)22(25-11-4-5-12-32-25)13-21(23)28(39)35-27-15-26(36-37(27)20-9-2-1-3-10-20)29(40)33-16-18-7-6-8-19(17-38)34-18/h1-15,38H,16-17H2,(H,33,40)(H,35,39)
InChIKeyWVGMYTKSBGDKLO-UHFFFAOYSA-N
MW556.99 g/mol
LogP4.80
Rot. Bonds8

About 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-1-phenylpyrazole-3-carboxamide

5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126963144) has the molecular formula C29H22ClFN6O3 and a molecular weight of 556.99 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-1-phenylpyrazole-3-carboxamide
PubChem CID126963144
Molecular FormulaC29H22ClFN6O3
Molecular Weight556.99 g/mol
Exact Mass556.14
IUPAC Name5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-1-phenylpyrazole-3-carboxamide
SMILESO=C(NCc1cccc(CO)n1)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C29H22ClFN6O3/c30-23-14-24(31)22(25-11-4-5-12-32-25)13-21(23)28(39)35-27-15-26(36-37(27)20-9-2-1-3-10-20)29(40)33-16-18-7-6-8-19(17-38)34-18/h1-15,38H,16-17H2,(H,33,40)(H,35,39)
InChIKeyWVGMYTKSBGDKLO-UHFFFAOYSA-N
XLogP4.80
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.99
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-1-phenylpyrazole-3-carboxamide (CID 126963144) is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-1-phenylpyrazole-3-carboxamide is O=C(NCc1cccc(CO)n1)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is WVGMYTKSBGDKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFN6O3/c30-23-14-24(31)22(25-11-4-5-12-32-25)13-21(23)28(39)35-27-15-26(36-37(27)20-9-2-1-3-10-20)29(40)33-16-18-7-6-8-19(17-38)34-18/h1-15,38H,16-17H2,(H,33,40)(H,35,39).
What are the key properties of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-1-phenylpyrazole-3-carboxamide?
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 556.99 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126963144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).