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

C24H20ClFN6O2 — CID 118497081

IUPACN-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
SMILESNCCNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C24H20ClFN6O2/c25-18-9-8-15(22-19(26)7-4-11-28-22)13-17(18)23(33)30-21-14-20(24(34)29-12-10-27)31-32(21)16-5-2-1-3-6-16/h1-9,11,13-14H,10,12,27H2,(H,29,34)(H,30,33)
InChIKeyDNGMVDUORRUDEH-UHFFFAOYSA-N
MW478.92 g/mol
LogP3.67
Rot. Bonds7

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

N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide (PubChem CID 118497081) has the molecular formula C24H20ClFN6O2 and a molecular weight of 478.92 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
PubChem CID118497081
Molecular FormulaC24H20ClFN6O2
Molecular Weight478.92 g/mol
Exact Mass478.13
IUPAC NameN-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide
SMILESNCCNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C24H20ClFN6O2/c25-18-9-8-15(22-19(26)7-4-11-28-22)13-17(18)23(33)30-21-14-20(24(34)29-12-10-27)31-32(21)16-5-2-1-3-6-16/h1-9,11,13-14H,10,12,27H2,(H,29,34)(H,30,33)
InChIKeyDNGMVDUORRUDEH-UHFFFAOYSA-N
XLogP3.67
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.92
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide (CID 118497081) is N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide is NCCNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The InChIKey is DNGMVDUORRUDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O2/c25-18-9-8-15(22-19(26)7-4-11-28-22)13-17(18)23(33)30-21-14-20(24(34)29-12-10-27)31-32(21)16-5-2-1-3-6-16/h1-9,11,13-14H,10,12,27H2,(H,29,34)(H,30,33).
What are the key properties of N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide?
N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide has a molecular weight of 478.92 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 118497081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).