N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide;1-[(1S)-1-[4-(difluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]-N-(2-fluoro-4-morpholin-2-ylphenyl)triazole-4-carboxamide

C47H42ClF3N10O5 — CID 159671153

About N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide;1-[(1S)-1-[4-(difluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]-N-(2-fluoro-4-morpholin-2-ylphenyl)triazole-4-carboxamide

N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide;1-[(1S)-1-[4-(difluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]-N-(2-fluoro-4-morpholin-2-ylphenyl)triazole-4-carboxamide (PubChem CID 159671153) has the molecular formula C47H42ClF3N10O5 and a molecular weight of 919.36 g/mol. Its IUPAC name is N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide;1-[(1S)-1-[4-(difluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]-N-(2-fluoro-4-morpholin-2-ylphenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide;1-[(1S)-1-[4-(difluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]-N-(2-fluoro-4-morpholin-2-ylphenyl)triazole-4-carboxamide
• PubChem CID: 159671153
• Molecular Formula: C47H42ClF3N10O5
• Molecular Weight: 919.36 g/mol
• Exact Mass: 918.30
• IUPAC Name: N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide;1-[(1S)-1-[4-(difluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]-N-(2-fluoro-4-morpholin-2-ylphenyl)triazole-4-carboxamide
• SMILES: N#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)c(Cl)c3)cn2)cc1.O=C(Nc1ccc(C2CNCCO2)cc1F)c1cn([C@]2(c3ccc(OC(F)F)cc3)C=CC=CC2)nn1
• InChI: InChI=1S/C26H24F3N5O3.C21H18ClN5O2/c27-20-14-17(23-15-30-12-13-36-23)4-9-21(20)31-24(35)22-16-34(33-32-22)26(10-2-1-3-11-26)18-5-7-19(8-6-18)37-25(28)29;22-19-9-16(3-6-18(19)20-12-24-7-8-29-20)26-21(28)15-11-25-27(13-15)17-4-1-14(10-23)2-5-17/h1-10,14,16,23,25,30H,11-13,15H2,(H,31,35);1-6,9,11,13,20,24H,7-8,12H2,(H,26,28)/t23?,26-;20-/m11/s1
• InChIKey: MUAAEFXXJDXQKH-LSEMPTHRSA-N
• XLogP: 7.50
• TPSA: 182.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.36
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide;1-[(1S)-1-[4-(difluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]-N-(2-fluoro-4-morpholin-2-ylphenyl)triazole-4-carboxamide?

The IUPAC name of N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide;1-[(1S)-1-[4-(difluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]-N-(2-fluoro-4-morpholin-2-ylphenyl)triazole-4-carboxamide (CID 159671153) is N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide;1-[(1S)-1-[4-(difluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]-N-(2-fluoro-4-morpholin-2-ylphenyl)triazole-4-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide;1-[(1S)-1-[4-(difluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]-N-(2-fluoro-4-morpholin-2-ylphenyl)triazole-4-carboxamide?

The canonical SMILES for N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide;1-[(1S)-1-[4-(difluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]-N-(2-fluoro-4-morpholin-2-ylphenyl)triazole-4-carboxamide is N#Cc1ccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)c(Cl)c3)cn2)cc1.O=C(Nc1ccc(C2CNCCO2)cc1F)c1cn([C@]2(c3ccc(OC(F)F)cc3)C=CC=CC2)nn1.

What is the InChIKey of N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide;1-[(1S)-1-[4-(difluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]-N-(2-fluoro-4-morpholin-2-ylphenyl)triazole-4-carboxamide?

The InChIKey is MUAAEFXXJDXQKH-LSEMPTHRSA-N. The full InChI is InChI=1S/C26H24F3N5O3.C21H18ClN5O2/c27-20-14-17(23-15-30-12-13-36-23)4-9-21(20)31-24(35)22-16-34(33-32-22)26(10-2-1-3-11-26)18-5-7-19(8-6-18)37-25(28)29;22-19-9-16(3-6-18(19)20-12-24-7-8-29-20)26-21(28)15-11-25-27(13-15)17-4-1-14(10-23)2-5-17/h1-10,14,16,23,25,30H,11-13,15H2,(H,31,35);1-6,9,11,13,20,24H,7-8,12H2,(H,26,28)/t23?,26-;20-/m11/s1.

What are the key properties of N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide;1-[(1S)-1-[4-(difluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]-N-(2-fluoro-4-morpholin-2-ylphenyl)triazole-4-carboxamide?

N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide;1-[(1S)-1-[4-(difluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]-N-(2-fluoro-4-morpholin-2-ylphenyl)triazole-4-carboxamide has a molecular weight of 919.36 g/mol, XLogP of 7.50, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(2S)-morpholin-2-yl]phenyl]-1-(4-cyanophenyl)pyrazole-4-carboxamide;1-[(1S)-1-[4-(difluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]-N-(2-fluoro-4-morpholin-2-ylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 159671153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).