2,6-difluoro-N-[5-[5-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide

C20H16F3N5O — CID 163612659

IUPAC2,6-difluoro-N-[5-[5-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide
SMILESCC1(F)C=CC(c2cnc(-c3[nH]ncc3NC(=O)c3c(F)cccc3F)[nH]2)=CC1
InChIInChI=1S/C20H16F3N5O/c1-20(23)7-5-11(6-8-20)14-9-24-18(26-14)17-15(10-25-28-17)27-19(29)16-12(21)3-2-4-13(16)22/h2-7,9-10H,8H2,1H3,(H,24,26)(H,25,28)(H,27,29)
InChIKeyHHGSWVATYIFSOA-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.40
Rot. Bonds4

About 2,6-difluoro-N-[5-[5-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide

2,6-difluoro-N-[5-[5-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide (PubChem CID 163612659) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 2,6-difluoro-N-[5-[5-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[5-[5-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide
PubChem CID163612659
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name2,6-difluoro-N-[5-[5-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide
SMILESCC1(F)C=CC(c2cnc(-c3[nH]ncc3NC(=O)c3c(F)cccc3F)[nH]2)=CC1
InChIInChI=1S/C20H16F3N5O/c1-20(23)7-5-11(6-8-20)14-9-24-18(26-14)17-15(10-25-28-17)27-19(29)16-12(21)3-2-4-13(16)22/h2-7,9-10H,8H2,1H3,(H,24,26)(H,25,28)(H,27,29)
InChIKeyHHGSWVATYIFSOA-UHFFFAOYSA-N
XLogP4.40
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;N-[5-[5-[(2E,4E,6Z)-5-ethylocta-2,4,6-trien-2-yl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]-2,6-difluorobenzamide
CID 142984019
2,6-difluoro-N-[5-(4-iodophenyl)-1H-pyrazol-4-yl]benzamide
CID 66770779
4-[(2,6-difluorobenzoyl)amino]-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 24864079
ethyl 4-[(2,6-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylate
CID 59733474
4-[(2,6-difluorobenzoyl)amino]-N-(piperidin-4-ylmethyl)-1H-pyrazole-5-carboxamide
CID 59733368
4-[(2,6-difluorobenzoyl)amino]-N-(1-phenylethyl)-1H-pyrazole-5-carboxamide
CID 59733435
2-fluoro-N-(5-formyl-1H-pyrazol-4-yl)-6-hydroxybenzamide
CID 142995031
4-[(2,6-difluorobenzoyl)amino]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazole-5-carboxamide
CID 59733467
4-[(2,6-difluorobenzoyl)amino]-N-[4-(dimethylamino)cyclohexyl]-1H-pyrazole-5-carboxamide
CID 58696395
4-[(2,6-difluorobenzoyl)amino]-N-(2-propylpentyl)-1H-pyrazole-5-carboxamide
CID 70304735
4-[(2,6-difluorobenzoyl)amino]-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-5-carboxamide
CID 24889469
4-fluoro-N-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]-1H-indole-3-carboxamide
CID 154863965

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[5-[5-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[5-[5-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide (CID 163612659) is 2,6-difluoro-N-[5-[5-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[5-[5-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[5-[5-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide is CC1(F)C=CC(c2cnc(-c3[nH]ncc3NC(=O)c3c(F)cccc3F)[nH]2)=CC1.
What is the InChIKey of 2,6-difluoro-N-[5-[5-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide?
The InChIKey is HHGSWVATYIFSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c1-20(23)7-5-11(6-8-20)14-9-24-18(26-14)17-15(10-25-28-17)27-19(29)16-12(21)3-2-4-13(16)22/h2-7,9-10H,8H2,1H3,(H,24,26)(H,25,28)(H,27,29).
What are the key properties of 2,6-difluoro-N-[5-[5-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide?
2,6-difluoro-N-[5-[5-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide has a molecular weight of 399.38 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[5-[5-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide is sourced from PubChem (CID 163612659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).