5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide

C28H26ClFN6O3 — CID 126963252

IUPAC5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C28H26ClFN6O3/c29-22-9-8-19(26-23(30)7-4-10-31-26)17-21(22)27(37)33-25-18-24(34-36(25)20-5-2-1-3-6-20)28(38)32-11-12-35-13-15-39-16-14-35/h1-10,17-18H,11-16H2,(H,32,38)(H,33,37)
InChIKeyLHSLNBXKNYNRJY-UHFFFAOYSA-N
MW549.01 g/mol
LogP4.04
Rot. Bonds8

About 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide

5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide (PubChem CID 126963252) 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-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide
PubChem CID126963252
Molecular FormulaC28H26ClFN6O3
Molecular Weight549.01 g/mol
Exact Mass548.17
IUPAC Name5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide
SMILESO=C(NCCN1CCOCC1)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C28H26ClFN6O3/c29-22-9-8-19(26-23(30)7-4-10-31-26)17-21(22)27(37)33-25-18-24(34-36(25)20-5-2-1-3-6-20)28(38)32-11-12-35-13-15-39-16-14-35/h1-10,17-18H,11-16H2,(H,32,38)(H,33,37)
InChIKeyLHSLNBXKNYNRJY-UHFFFAOYSA-N
XLogP4.04
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
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-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide (CID 126963252) is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide is O=C(NCCN1CCOCC1)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide?
The InChIKey is LHSLNBXKNYNRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN6O3/c29-22-9-8-19(26-23(30)7-4-10-31-26)17-21(22)27(37)33-25-18-24(34-36(25)20-5-2-1-3-6-20)28(38)32-11-12-35-13-15-39-16-14-35/h1-10,17-18H,11-16H2,(H,32,38)(H,33,37).
What are the key properties of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide?
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 549.01 g/mol, XLogP of 4.04, 8 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-(2-morpholin-4-ylethyl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126963252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).