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

C28H26ClFN6O3 — CID 126962717

IUPAC5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4-methylmorpholin-2-yl)methyl]-1-phenylpyrazole-3-carboxamide
SMILESCN1CCOC(CNC(=O)c2cc(NC(=O)c3cc(-c4ncccc4F)ccc3Cl)n(-c3ccccc3)n2)C1
InChIInChI=1S/C28H26ClFN6O3/c1-35-12-13-39-20(17-35)16-32-28(38)24-15-25(36(34-24)19-6-3-2-4-7-19)33-27(37)21-14-18(9-10-22(21)29)26-23(30)8-5-11-31-26/h2-11,14-15,20H,12-13,16-17H2,1H3,(H,32,38)(H,33,37)
InChIKeyQCRFGYQOCFYRPF-UHFFFAOYSA-N
MW549.01 g/mol
LogP4.04
Rot. Bonds7

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

5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4-methylmorpholin-2-yl)methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126962717) has the molecular formula C28H26ClFN6O3 and a molecular weight of 549.01 g/mol. Its IUPAC name is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4-methylmorpholin-2-yl)methyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4-methylmorpholin-2-yl)methyl]-1-phenylpyrazole-3-carboxamide
PubChem CID126962717
Molecular FormulaC28H26ClFN6O3
Molecular Weight549.01 g/mol
Exact Mass548.17
IUPAC Name5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4-methylmorpholin-2-yl)methyl]-1-phenylpyrazole-3-carboxamide
SMILESCN1CCOC(CNC(=O)c2cc(NC(=O)c3cc(-c4ncccc4F)ccc3Cl)n(-c3ccccc3)n2)C1
InChIInChI=1S/C28H26ClFN6O3/c1-35-12-13-39-20(17-35)16-32-28(38)24-15-25(36(34-24)19-6-3-2-4-7-19)33-27(37)21-14-18(9-10-22(21)29)26-23(30)8-5-11-31-26/h2-11,14-15,20H,12-13,16-17H2,1H3,(H,32,38)(H,33,37)
InChIKeyQCRFGYQOCFYRPF-UHFFFAOYSA-N
XLogP4.04
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.01
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4-methylmorpholin-2-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4-methylmorpholin-2-yl)methyl]-1-phenylpyrazole-3-carboxamide (CID 126962717) is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4-methylmorpholin-2-yl)methyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4-methylmorpholin-2-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4-methylmorpholin-2-yl)methyl]-1-phenylpyrazole-3-carboxamide is CN1CCOC(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-[(4-methylmorpholin-2-yl)methyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is QCRFGYQOCFYRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN6O3/c1-35-12-13-39-20(17-35)16-32-28(38)24-15-25(36(34-24)19-6-3-2-4-7-19)33-27(37)21-14-18(9-10-22(21)29)26-23(30)8-5-11-31-26/h2-11,14-15,20H,12-13,16-17H2,1H3,(H,32,38)(H,33,37).
What are the key properties of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4-methylmorpholin-2-yl)methyl]-1-phenylpyrazole-3-carboxamide?
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4-methylmorpholin-2-yl)methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 549.01 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(4-methylmorpholin-2-yl)methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).