4',5'-difluoro-4-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]spiro[1,4-diazinan-1-ium-1,3'-1H-benzimidazol-3-ium]-2'-one

C27H20F5N6O2+ — CID 140763017

IUPAC4',5'-difluoro-4-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]spiro[1,4-diazinan-1-ium-1,3'-1H-benzimidazol-3-ium]-2'-one
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)N1CC[N+]2(CC1)C(=O)Nc1ccc(F)c(F)c12
InChIInChI=1S/C27H19F5N6O2/c28-19-5-6-20-24(23(19)29)38(26(40)34-20)13-11-36(12-14-38)25(39)21-15-22(16-7-9-33-10-8-16)37(35-21)18-3-1-17(2-4-18)27(30,31)32/h1-10,15H,11-14H2/p+1
InChIKeyULKWPBIPFYOQIO-UHFFFAOYSA-O
MW555.49 g/mol
LogP5.24
Rot. Bonds3

About 4',5'-difluoro-4-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]spiro[1,4-diazinan-1-ium-1,3'-1H-benzimidazol-3-ium]-2'-one

4',5'-difluoro-4-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]spiro[1,4-diazinan-1-ium-1,3'-1H-benzimidazol-3-ium]-2'-one (PubChem CID 140763017) has the molecular formula C27H20F5N6O2+ and a molecular weight of 555.49 g/mol. Its IUPAC name is 4',5'-difluoro-4-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]spiro[1,4-diazinan-1-ium-1,3'-1H-benzimidazol-3-ium]-2'-one.

Molecular Properties

Compound Name4',5'-difluoro-4-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]spiro[1,4-diazinan-1-ium-1,3'-1H-benzimidazol-3-ium]-2'-one
PubChem CID140763017
Molecular FormulaC27H20F5N6O2+
Molecular Weight555.49 g/mol
Exact Mass555.16
IUPAC Name4',5'-difluoro-4-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]spiro[1,4-diazinan-1-ium-1,3'-1H-benzimidazol-3-ium]-2'-one
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)N1CC[N+]2(CC1)C(=O)Nc1ccc(F)c(F)c12
InChIInChI=1S/C27H19F5N6O2/c28-19-5-6-20-24(23(19)29)38(26(40)34-20)13-11-36(12-14-38)25(39)21-15-22(16-7-9-33-10-8-16)37(35-21)18-3-1-17(2-4-18)27(30,31)32/h1-10,15H,11-14H2/p+1
InChIKeyULKWPBIPFYOQIO-UHFFFAOYSA-O
XLogP5.24
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4',5'-difluoro-4-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]spiro[1,4-diazinan-1-ium-1,3'-1H-benzimidazol-3-ium]-2'-one with MolForge

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Related Compounds

N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyridine-2-carboxamide
CID 16192366
N-[(4R)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-pyridinecarboxamide
CID 42288156
N-[2-fluoro-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283371
7-Ethyl-3-(2-methylpyridin-4-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 117821004
(7S)-7-methyl-3-(2-methylpyridin-4-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 117824335
3-[4-[(4-fluorophenyl)carbamoylamino]pyrazol-1-yl]-N-(6-methyl-3-pyridinyl)benzamide
CID 118146814
3-[4-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]-N-(6-methyl-3-pyridinyl)benzamide
CID 118146849
3-[4-[(3-fluorophenyl)carbamoylamino]pyrazol-1-yl]-N-(6-methyl-3-pyridinyl)benzamide
CID 118146984
US9951086, Example 30
CID 118172870
US9951086, Example 28
CID 118172944
US9951086, Example 1
CID 118172966
US9951086, Example 87
CID 118173145

Frequently Asked Questions

What is the IUPAC name of 4',5'-difluoro-4-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]spiro[1,4-diazinan-1-ium-1,3'-1H-benzimidazol-3-ium]-2'-one?
The IUPAC name of 4',5'-difluoro-4-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]spiro[1,4-diazinan-1-ium-1,3'-1H-benzimidazol-3-ium]-2'-one (CID 140763017) is 4',5'-difluoro-4-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]spiro[1,4-diazinan-1-ium-1,3'-1H-benzimidazol-3-ium]-2'-one.
What is the SMILES notation for 4',5'-difluoro-4-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]spiro[1,4-diazinan-1-ium-1,3'-1H-benzimidazol-3-ium]-2'-one?
The canonical SMILES for 4',5'-difluoro-4-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]spiro[1,4-diazinan-1-ium-1,3'-1H-benzimidazol-3-ium]-2'-one is O=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)N1CC[N+]2(CC1)C(=O)Nc1ccc(F)c(F)c12.
What is the InChIKey of 4',5'-difluoro-4-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]spiro[1,4-diazinan-1-ium-1,3'-1H-benzimidazol-3-ium]-2'-one?
The InChIKey is ULKWPBIPFYOQIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H19F5N6O2/c28-19-5-6-20-24(23(19)29)38(26(40)34-20)13-11-36(12-14-38)25(39)21-15-22(16-7-9-33-10-8-16)37(35-21)18-3-1-17(2-4-18)27(30,31)32/h1-10,15H,11-14H2/p+1.
What are the key properties of 4',5'-difluoro-4-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]spiro[1,4-diazinan-1-ium-1,3'-1H-benzimidazol-3-ium]-2'-one?
4',5'-difluoro-4-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]spiro[1,4-diazinan-1-ium-1,3'-1H-benzimidazol-3-ium]-2'-one has a molecular weight of 555.49 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4',5'-difluoro-4-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]spiro[1,4-diazinan-1-ium-1,3'-1H-benzimidazol-3-ium]-2'-one is sourced from PubChem (CID 140763017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).