1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C29H30F3N3O2 — CID 143431317

IUPAC1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESC=CC(=C)[C@@H](CO)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2CC1=CCC=CC(F)=C1
InChIInChI=1S/C29H30F3N3O2/c1-3-18(2)25(17-36)33-29(37)27-23-11-7-5-9-20(14-19-8-4-6-10-21(30)15-19)28(23)35(34-27)26-13-12-22(31)16-24(26)32/h3,6,8,10,12-13,15-16,20,25,36H,1-2,4-5,7,9,11,14,17H2,(H,33,37)/t20?,25-/m1/s1
InChIKeyBASBSCQXJNGECR-GBAXHLBXSA-N
MW509.57 g/mol
LogP5.92
Rot. Bonds8

About 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 143431317) has the molecular formula C29H30F3N3O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID143431317
Molecular FormulaC29H30F3N3O2
Molecular Weight509.57 g/mol
Exact Mass509.23
IUPAC Name1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESC=CC(=C)[C@@H](CO)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2CC1=CCC=CC(F)=C1
InChIInChI=1S/C29H30F3N3O2/c1-3-18(2)25(17-36)33-29(37)27-23-11-7-5-9-20(14-19-8-4-6-10-21(30)15-19)28(23)35(34-27)26-13-12-22(31)16-24(26)32/h3,6,8,10,12-13,15-16,20,25,36H,1-2,4-5,7,9,11,14,17H2,(H,33,37)/t20?,25-/m1/s1
InChIKeyBASBSCQXJNGECR-GBAXHLBXSA-N
XLogP5.92
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 143431317) is 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is C=CC(=C)[C@@H](CO)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1CCCCC2CC1=CCC=CC(F)=C1.
What is the InChIKey of 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is BASBSCQXJNGECR-GBAXHLBXSA-N. The full InChI is InChI=1S/C29H30F3N3O2/c1-3-18(2)25(17-36)33-29(37)27-23-11-7-5-9-20(14-19-8-4-6-10-21(30)15-19)28(23)35(34-27)26-13-12-22(31)16-24(26)32/h3,6,8,10,12-13,15-16,20,25,36H,1-2,4-5,7,9,11,14,17H2,(H,33,37)/t20?,25-/m1/s1.
What are the key properties of 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-8-[(6-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-N-[(2S)-1-hydroxy-3-methylidenepent-4-en-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 143431317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).