1-[(3-cyanophenyl)methyl]-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-4-fluoropyrazole-3-carboxamide

C24H17F3N4O2 — CID 159022760

IUPAC1-[(3-cyanophenyl)methyl]-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-4-fluoropyrazole-3-carboxamide
SMILESN#Cc1cccc(Cn2cc(F)c(C(=O)N[C@@H]3C(=O)Cc4c(F)cc(F)cc4[C@@H]4CC34)n2)c1
InChIInChI=1S/C24H17F3N4O2/c25-14-5-15-16-7-18(16)22(21(32)8-17(15)19(26)6-14)29-24(33)23-20(27)11-31(30-23)10-13-3-1-2-12(4-13)9-28/h1-6,11,16,18,22H,7-8,10H2,(H,29,33)/t16-,18?,22-/m0/s1
InChIKeyZEQWVRGUJRXSOQ-QCQPBBGPSA-N
MW450.42 g/mol
LogP3.25
Rot. Bonds4

About 1-[(3-cyanophenyl)methyl]-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-4-fluoropyrazole-3-carboxamide

1-[(3-cyanophenyl)methyl]-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-4-fluoropyrazole-3-carboxamide (PubChem CID 159022760) has the molecular formula C24H17F3N4O2 and a molecular weight of 450.42 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-4-fluoropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-4-fluoropyrazole-3-carboxamide
PubChem CID159022760
Molecular FormulaC24H17F3N4O2
Molecular Weight450.42 g/mol
Exact Mass450.13
IUPAC Name1-[(3-cyanophenyl)methyl]-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-4-fluoropyrazole-3-carboxamide
SMILESN#Cc1cccc(Cn2cc(F)c(C(=O)N[C@@H]3C(=O)Cc4c(F)cc(F)cc4[C@@H]4CC34)n2)c1
InChIInChI=1S/C24H17F3N4O2/c25-14-5-15-16-7-18(16)22(21(32)8-17(15)19(26)6-14)29-24(33)23-20(27)11-31(30-23)10-13-3-1-2-12(4-13)9-28/h1-6,11,16,18,22H,7-8,10H2,(H,29,33)/t16-,18?,22-/m0/s1
InChIKeyZEQWVRGUJRXSOQ-QCQPBBGPSA-N
XLogP3.25
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3-cyanophenyl)methyl]-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-4-fluoropyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1aS)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxamide
CID 130317489
1-[(3-cyanophenyl)methyl]-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide
CID 130317161
1-[(3-cyanophenyl)methyl]-N-[(3R,4S)-4-ethynyl-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide
CID 130340588
1-[(3-cyanophenyl)methyl]-N-[(3R,5S)-7,9-difluoro-2-oxo-5-prop-2-ynyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide
CID 147001620
1-benzyl-4-fluoro-N-[(5S)-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]pyrazole-3-carboxamide
CID 130317358
N-[(2S,8bR)-5,7-difluoro-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 134266384
7-amino-9-methyl-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one;1-[(3-cyanophenyl)methyl]-4-fluoro-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide;1-[(3-cyanophenyl)methyl]-4-fluoro-N-[(7R)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]pyrazole-3-carboxamide;1-[(3-cyanophenyl)methyl]-4-fluoro-N-(9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl)pyrazole-3-carboxamide;1-[(3-cyanophenyl)methyl]-4-fluoropyrazole-3-carboxylic acid;methane
CID 157093822
3-[[4-bromo-3-(4-fluorophenyl)pyrazol-1-yl]methyl]benzonitrile
CID 67074192
3-cyano-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19404955
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-5-fluoro-1H-indazole-3-carboxamide
CID 71259814
3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide
CID 77083170
5-benzyl-N-[(2R,4S,5S)-11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl]-1H-imidazole-2-carboxamide
CID 155175366

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-4-fluoropyrazole-3-carboxamide?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-4-fluoropyrazole-3-carboxamide (CID 159022760) is 1-[(3-cyanophenyl)methyl]-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-4-fluoropyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-4-fluoropyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-4-fluoropyrazole-3-carboxamide is N#Cc1cccc(Cn2cc(F)c(C(=O)N[C@@H]3C(=O)Cc4c(F)cc(F)cc4[C@@H]4CC34)n2)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-4-fluoropyrazole-3-carboxamide?
The InChIKey is ZEQWVRGUJRXSOQ-QCQPBBGPSA-N. The full InChI is InChI=1S/C24H17F3N4O2/c25-14-5-15-16-7-18(16)22(21(32)8-17(15)19(26)6-14)29-24(33)23-20(27)11-31(30-23)10-13-3-1-2-12(4-13)9-28/h1-6,11,16,18,22H,7-8,10H2,(H,29,33)/t16-,18?,22-/m0/s1.
What are the key properties of 1-[(3-cyanophenyl)methyl]-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-4-fluoropyrazole-3-carboxamide?
1-[(3-cyanophenyl)methyl]-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-4-fluoropyrazole-3-carboxamide has a molecular weight of 450.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-N-[(2R,5S)-9,11-difluoro-6-oxo-5-tricyclo[6.4.0.02,4]dodeca-1(8),9,11-trienyl]-4-fluoropyrazole-3-carboxamide is sourced from PubChem (CID 159022760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).