N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide;N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxamide

C41H39F3N8O4 — CID 159998276

IUPACN-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide;N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccccc2)cc1C(=O)Nc1ccc([C@@H]2CNCCO2)cc1F.O=C(Nc1ccc([C@H]2CNCCO2)cc1F)c1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H21FN4O2.C20H18F2N4O2/c1-26-19(12-18(25-26)14-5-3-2-4-6-14)21(27)24-17-8-7-15(11-16(17)22)20-13-23-9-10-28-20;21-15-2-4-16(5-3-15)26-12-14(10-24-26)20(27)25-18-6-1-13(9-17(18)22)19-11-23-7-8-28-19/h2-8,11-12,20,23H,9-10,13H2,1H3,(H,24,27);1-6,9-10,12,19,23H,7-8,11H2,(H,25,27)/t20-;19-/m01/s1
InChIKeyOHVFFMJULIHLPM-KGKQRADVSA-N
MW764.81 g/mol
LogP6.20
Rot. Bonds8

About N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide;N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxamide

N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide;N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxamide (PubChem CID 159998276) has the molecular formula C41H39F3N8O4 and a molecular weight of 764.81 g/mol. Its IUPAC name is N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide;N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide;N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxamide
PubChem CID159998276
Molecular FormulaC41H39F3N8O4
Molecular Weight764.81 g/mol
Exact Mass764.30
IUPAC NameN-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide;N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccccc2)cc1C(=O)Nc1ccc([C@@H]2CNCCO2)cc1F.O=C(Nc1ccc([C@H]2CNCCO2)cc1F)c1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H21FN4O2.C20H18F2N4O2/c1-26-19(12-18(25-26)14-5-3-2-4-6-14)21(27)24-17-8-7-15(11-16(17)22)20-13-23-9-10-28-20;21-15-2-4-16(5-3-15)26-12-14(10-24-26)20(27)25-18-6-1-13(9-17(18)22)19-11-23-7-8-28-19/h2-8,11-12,20,23H,9-10,13H2,1H3,(H,24,27);1-6,9-10,12,19,23H,7-8,11H2,(H,25,27)/t20-;19-/m01/s1
InChIKeyOHVFFMJULIHLPM-KGKQRADVSA-N
XLogP6.20
TPSA136.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.81
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide;N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxamide?
The IUPAC name of N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide;N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxamide (CID 159998276) is N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide;N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide;N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide;N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxamide is Cn1nc(-c2ccccc2)cc1C(=O)Nc1ccc([C@@H]2CNCCO2)cc1F.O=C(Nc1ccc([C@H]2CNCCO2)cc1F)c1cnn(-c2ccc(F)cc2)c1.
What is the InChIKey of N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide;N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxamide?
The InChIKey is OHVFFMJULIHLPM-KGKQRADVSA-N. The full InChI is InChI=1S/C21H21FN4O2.C20H18F2N4O2/c1-26-19(12-18(25-26)14-5-3-2-4-6-14)21(27)24-17-8-7-15(11-16(17)22)20-13-23-9-10-28-20;21-15-2-4-16(5-3-15)26-12-14(10-24-26)20(27)25-18-6-1-13(9-17(18)22)19-11-23-7-8-28-19/h2-8,11-12,20,23H,9-10,13H2,1H3,(H,24,27);1-6,9-10,12,19,23H,7-8,11H2,(H,25,27)/t20-;19-/m01/s1.
What are the key properties of N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide;N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxamide?
N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide;N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxamide has a molecular weight of 764.81 g/mol, XLogP of 6.20, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide;N-[2-fluoro-4-[(2R)-morpholin-2-yl]phenyl]-1-methyl-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 159998276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).