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

C21H17F2N5O2 — CID 71086882

IUPAC1-(4-cyano-2-fluorophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
SMILESN#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3F)cn2)c(F)c1
InChIInChI=1S/C21H17F2N5O2/c22-16-8-14(20-11-25-5-6-30-20)2-3-18(16)27-21(29)15-10-26-28(12-15)19-4-1-13(9-24)7-17(19)23/h1-4,7-8,10,12,20,25H,5-6,11H2,(H,27,29)/t20-/m1/s1
InChIKeyVXFXDCMXMUYDRU-HXUWFJFHSA-N
MW409.40 g/mol
LogP2.94
Rot. Bonds4

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

1-(4-cyano-2-fluorophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide (PubChem CID 71086882) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 1-(4-cyano-2-fluorophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-cyano-2-fluorophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
PubChem CID71086882
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name1-(4-cyano-2-fluorophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
SMILESN#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3F)cn2)c(F)c1
InChIInChI=1S/C21H17F2N5O2/c22-16-8-14(20-11-25-5-6-30-20)2-3-18(16)27-21(29)15-10-26-28(12-15)19-4-1-13(9-24)7-17(19)23/h1-4,7-8,10,12,20,25H,5-6,11H2,(H,27,29)/t20-/m1/s1
InChIKeyVXFXDCMXMUYDRU-HXUWFJFHSA-N
XLogP2.94
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-2-fluorophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-cyano-2-fluorophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide (CID 71086882) is 1-(4-cyano-2-fluorophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-cyano-2-fluorophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-cyano-2-fluorophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide is N#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3F)cn2)c(F)c1.
What is the InChIKey of 1-(4-cyano-2-fluorophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
The InChIKey is VXFXDCMXMUYDRU-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c22-16-8-14(20-11-25-5-6-30-20)2-3-18(16)27-21(29)15-10-26-28(12-15)19-4-1-13(9-24)7-17(19)23/h1-4,7-8,10,12,20,25H,5-6,11H2,(H,27,29)/t20-/m1/s1.
What are the key properties of 1-(4-cyano-2-fluorophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide?
1-(4-cyano-2-fluorophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-2-fluorophenyl)-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 71086882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).