2-cyano-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-6-methoxypyridine-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide

C39H34F3N9O5 — CID 162144099

IUPAC2-cyano-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-6-methoxypyridine-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
SMILESCOc1cc(C(=O)Nc2ccc([C@H]3CNCCO3)c(F)c2)cc(C#N)n1.N#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)c(F)c3)cn2)c(F)c1
InChIInChI=1S/C21H17F2N5O2.C18H17FN4O3/c22-17-8-15(2-3-16(17)20-11-25-5-6-30-20)27-21(29)14-10-26-28(12-14)19-4-1-13(9-24)7-18(19)23;1-25-17-7-11(6-13(9-20)22-17)18(24)23-12-2-3-14(15(19)8-12)16-10-21-4-5-26-16/h1-4,7-8,10,12,20,25H,5-6,11H2,(H,27,29);2-3,6-8,16,21H,4-5,10H2,1H3,(H,23,24)/t20-;16-/m11/s1
InChIKeyZKHYJKXWAALIEX-ZHNRNIPPSA-N
MW765.75 g/mol
LogP4.95
Rot. Bonds8

About 2-cyano-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-6-methoxypyridine-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide

2-cyano-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-6-methoxypyridine-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide (PubChem CID 162144099) has the molecular formula C39H34F3N9O5 and a molecular weight of 765.75 g/mol. Its IUPAC name is 2-cyano-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-6-methoxypyridine-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name2-cyano-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-6-methoxypyridine-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
PubChem CID162144099
Molecular FormulaC39H34F3N9O5
Molecular Weight765.75 g/mol
Exact Mass765.26
IUPAC Name2-cyano-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-6-methoxypyridine-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
SMILESCOc1cc(C(=O)Nc2ccc([C@H]3CNCCO3)c(F)c2)cc(C#N)n1.N#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)c(F)c3)cn2)c(F)c1
InChIInChI=1S/C21H17F2N5O2.C18H17FN4O3/c22-17-8-15(2-3-16(17)20-11-25-5-6-30-20)27-21(29)14-10-26-28(12-14)19-4-1-13(9-24)7-18(19)23;1-25-17-7-11(6-13(9-20)22-17)18(24)23-12-2-3-14(15(19)8-12)16-10-21-4-5-26-16/h1-4,7-8,10,12,20,25H,5-6,11H2,(H,27,29);2-3,6-8,16,21H,4-5,10H2,1H3,(H,23,24)/t20-;16-/m11/s1
InChIKeyZKHYJKXWAALIEX-ZHNRNIPPSA-N
XLogP4.95
TPSA188.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.75
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-cyano-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-6-methoxypyridine-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

2-cyano-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-6-methoxypyridine-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;pyridine-2-carboxamide
CID 158152857
1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 71086724
2-cyano-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-6-methoxypyridine-4-carboxamide
CID 71087131
2-cyano-N-(3-fluoro-4-morpholin-2-ylphenyl)-6-methoxypyridine-4-carboxamide;hydrochloride
CID 71087142
N-(3-chloro-4-morpholin-2-ylphenyl)-1-(4-cyanophenyl)pyrazole-4-carboxamide
CID 71086948
4-chloro-6-cyano-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyridine-2-carboxamide;N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxamide
CID 158118023
1-(4-cyano-2-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)pyrazole-4-carboxamide
CID 157103067
N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-2-cyano-6-methylpyridine-4-carboxamide
CID 71086740
5-cyano-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-6-methylpyridine-2-carboxamide;N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazole-4-carboxamide
CID 161008711
1-(6-cyanopyrazin-2-yl)-N-(4-morpholin-2-ylphenyl)pyrazole-4-carboxamide
CID 90047328
1-(5-cyanopyrazin-2-yl)-N-(4-morpholin-2-ylphenyl)pyrazole-4-carboxamide;hydrochloride
CID 90047494
1-(5-cyanopyrazin-2-yl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide;hydrochloride
CID 90047492

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-6-methoxypyridine-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 2-cyano-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-6-methoxypyridine-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide (CID 162144099) is 2-cyano-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-6-methoxypyridine-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 2-cyano-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-6-methoxypyridine-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 2-cyano-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-6-methoxypyridine-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide is COc1cc(C(=O)Nc2ccc([C@H]3CNCCO3)c(F)c2)cc(C#N)n1.N#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)c(F)c3)cn2)c(F)c1.
What is the InChIKey of 2-cyano-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-6-methoxypyridine-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
The InChIKey is ZKHYJKXWAALIEX-ZHNRNIPPSA-N. The full InChI is InChI=1S/C21H17F2N5O2.C18H17FN4O3/c22-17-8-15(2-3-16(17)20-11-25-5-6-30-20)27-21(29)14-10-26-28(12-14)19-4-1-13(9-24)7-18(19)23;1-25-17-7-11(6-13(9-20)22-17)18(24)23-12-2-3-14(15(19)8-12)16-10-21-4-5-26-16/h1-4,7-8,10,12,20,25H,5-6,11H2,(H,27,29);2-3,6-8,16,21H,4-5,10H2,1H3,(H,23,24)/t20-;16-/m11/s1.
What are the key properties of 2-cyano-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-6-methoxypyridine-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
2-cyano-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-6-methoxypyridine-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide has a molecular weight of 765.75 g/mol, XLogP of 4.95, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]-6-methoxypyridine-4-carboxamide;1-(4-cyano-2-fluorophenyl)-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 162144099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).