N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-1-phenylpyrazole-3-carboxamide

C25H22ClFN6O2 — CID 126962616

IUPACN-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-1-phenylpyrazole-3-carboxamide
SMILESCc1cc(Cl)c(C(=O)Nc2cc(C(=O)NCCN)nn2-c2ccccc2)cc1-c1ncccc1F
InChIInChI=1S/C25H22ClFN6O2/c1-15-12-19(26)18(13-17(15)23-20(27)8-5-10-29-23)24(34)31-22-14-21(25(35)30-11-9-28)32-33(22)16-6-3-2-4-7-16/h2-8,10,12-14H,9,11,28H2,1H3,(H,30,35)(H,31,34)
InChIKeyOIVGZILOWXYJLO-UHFFFAOYSA-N
MW492.94 g/mol
LogP3.98
Rot. Bonds7

About N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-1-phenylpyrazole-3-carboxamide

N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-1-phenylpyrazole-3-carboxamide (PubChem CID 126962616) has the molecular formula C25H22ClFN6O2 and a molecular weight of 492.94 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-1-phenylpyrazole-3-carboxamide
PubChem CID126962616
Molecular FormulaC25H22ClFN6O2
Molecular Weight492.94 g/mol
Exact Mass492.15
IUPAC NameN-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-1-phenylpyrazole-3-carboxamide
SMILESCc1cc(Cl)c(C(=O)Nc2cc(C(=O)NCCN)nn2-c2ccccc2)cc1-c1ncccc1F
InChIInChI=1S/C25H22ClFN6O2/c1-15-12-19(26)18(13-17(15)23-20(27)8-5-10-29-23)24(34)31-22-14-21(25(35)30-11-9-28)32-33(22)16-6-3-2-4-7-16/h2-8,10,12-14H,9,11,28H2,1H3,(H,30,35)(H,31,34)
InChIKeyOIVGZILOWXYJLO-UHFFFAOYSA-N
XLogP3.98
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 53.98
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)-4-methylbenzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-1-phenylpyrazole-3-carboxamide (CID 126962616) is N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-1-phenylpyrazole-3-carboxamide is Cc1cc(Cl)c(C(=O)Nc2cc(C(=O)NCCN)nn2-c2ccccc2)cc1-c1ncccc1F.
What is the InChIKey of N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-1-phenylpyrazole-3-carboxamide?
The InChIKey is OIVGZILOWXYJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN6O2/c1-15-12-19(26)18(13-17(15)23-20(27)8-5-10-29-23)24(34)31-22-14-21(25(35)30-11-9-28)32-33(22)16-6-3-2-4-7-16/h2-8,10,12-14H,9,11,28H2,1H3,(H,30,35)(H,31,34).
What are the key properties of N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-1-phenylpyrazole-3-carboxamide?
N-(2-aminoethyl)-5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methylbenzoyl]amino]-1-phenylpyrazole-3-carboxamide has a molecular weight of 492.94 g/mol, XLogP of 3.98, 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)-4-methylbenzoyl]amino]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).