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

C28H26ClFN6O2 — CID 126963249

IUPAC5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
SMILESCN1CCC(CNC(=O)c2cc(NC(=O)c3cc(-c4ncccc4F)ccc3Cl)n(-c3ccccc3)n2)C1
InChIInChI=1S/C28H26ClFN6O2/c1-35-13-11-18(17-35)16-32-28(38)24-15-25(36(34-24)20-6-3-2-4-7-20)33-27(37)21-14-19(9-10-22(21)29)26-23(30)8-5-12-31-26/h2-10,12,14-15,18H,11,13,16-17H2,1H3,(H,32,38)(H,33,37)
InChIKeyGNCJPFKTOPHTFZ-UHFFFAOYSA-N
MW533.01 g/mol
LogP4.66
Rot. Bonds7

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

5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126963249) has the molecular formula C28H26ClFN6O2 and a molecular weight of 533.01 g/mol. Its IUPAC name is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
PubChem CID126963249
Molecular FormulaC28H26ClFN6O2
Molecular Weight533.01 g/mol
Exact Mass532.18
IUPAC Name5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
SMILESCN1CCC(CNC(=O)c2cc(NC(=O)c3cc(-c4ncccc4F)ccc3Cl)n(-c3ccccc3)n2)C1
InChIInChI=1S/C28H26ClFN6O2/c1-35-13-11-18(17-35)16-32-28(38)24-15-25(36(34-24)20-6-3-2-4-7-20)33-27(37)21-14-19(9-10-22(21)29)26-23(30)8-5-12-31-26/h2-10,12,14-15,18H,11,13,16-17H2,1H3,(H,32,38)(H,33,37)
InChIKeyGNCJPFKTOPHTFZ-UHFFFAOYSA-N
XLogP4.66
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.01
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide (CID 126963249) is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide is CN1CCC(CNC(=O)c2cc(NC(=O)c3cc(-c4ncccc4F)ccc3Cl)n(-c3ccccc3)n2)C1.
What is the InChIKey of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is GNCJPFKTOPHTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN6O2/c1-35-13-11-18(17-35)16-32-28(38)24-15-25(36(34-24)20-6-3-2-4-7-20)33-27(37)21-14-19(9-10-22(21)29)26-23(30)8-5-12-31-26/h2-10,12,14-15,18H,11,13,16-17H2,1H3,(H,32,38)(H,33,37).
What are the key properties of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide?
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 533.01 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126963249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).