N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C25H22F4N6O — CID 55549504

IUPACN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)Nc3cc(-c4nnc5n4CCCCC5)ccc3F)c2C(F)(F)F)cc1
InChIInChI=1S/C25H22F4N6O/c1-15-6-9-17(10-7-15)35-22(25(27,28)29)18(14-30-35)24(36)31-20-13-16(8-11-19(20)26)23-33-32-21-5-3-2-4-12-34(21)23/h6-11,13-14H,2-5,12H2,1H3,(H,31,36)
InChIKeyXJNAPHXXKNGVQD-UHFFFAOYSA-N
MW498.48 g/mol
LogP5.58
Rot. Bonds4

About N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 55549504) has the molecular formula C25H22F4N6O and a molecular weight of 498.48 g/mol. Its IUPAC name is N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID55549504
Molecular FormulaC25H22F4N6O
Molecular Weight498.48 g/mol
Exact Mass498.18
IUPAC NameN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)Nc3cc(-c4nnc5n4CCCCC5)ccc3F)c2C(F)(F)F)cc1
InChIInChI=1S/C25H22F4N6O/c1-15-6-9-17(10-7-15)35-22(25(27,28)29)18(14-30-35)24(36)31-20-13-16(8-11-19(20)26)23-33-32-21-5-3-2-4-12-34(21)23/h6-11,13-14H,2-5,12H2,1H3,(H,31,36)
InChIKeyXJNAPHXXKNGVQD-UHFFFAOYSA-N
XLogP5.58
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

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Related Compounds

1-(3-chlorophenyl)-5-ethyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide
CID 55595497
N-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55463902
N-[4-(azepan-1-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55465714
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 55596690
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55549764
2-(difluoromethoxy)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55539400
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119841789
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55548768
5-chloro-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 55539401
3-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119841792
2,4-dichloro-5-fluoro-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55547668
5-(4-fluorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
CID 55550678

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 55549504) is N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc(-n2ncc(C(=O)Nc3cc(-c4nnc5n4CCCCC5)ccc3F)c2C(F)(F)F)cc1.
What is the InChIKey of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is XJNAPHXXKNGVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N6O/c1-15-6-9-17(10-7-15)35-22(25(27,28)29)18(14-30-35)24(36)31-20-13-16(8-11-19(20)26)23-33-32-21-5-3-2-4-12-34(21)23/h6-11,13-14H,2-5,12H2,1H3,(H,31,36).
What are the key properties of N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 498.48 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55549504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).