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

C28H25FN6O2 — CID 55550291

IUPACN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)o1
InChIInChI=1S/C28H25FN6O2/c1-18-11-14-24(37-18)26-21(17-35(33-26)20-8-4-2-5-9-20)28(36)30-23-16-19(12-13-22(23)29)27-32-31-25-10-6-3-7-15-34(25)27/h2,4-5,8-9,11-14,16-17H,3,6-7,10,15H2,1H3,(H,30,36)
InChIKeyCKJXLXCUFGBQNO-UHFFFAOYSA-N
MW496.55 g/mol
LogP5.82
Rot. Bonds5

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

N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide (PubChem CID 55550291) has the molecular formula C28H25FN6O2 and a molecular weight of 496.55 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]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-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]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
PubChem CID55550291
Molecular FormulaC28H25FN6O2
Molecular Weight496.55 g/mol
Exact Mass496.20
IUPAC NameN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)o1
InChIInChI=1S/C28H25FN6O2/c1-18-11-14-24(37-18)26-21(17-35(33-26)20-8-4-2-5-9-20)28(36)30-23-16-19(12-13-22(23)29)27-32-31-25-10-6-3-7-15-34(25)27/h2,4-5,8-9,11-14,16-17H,3,6-7,10,15H2,1H3,(H,30,36)
InChIKeyCKJXLXCUFGBQNO-UHFFFAOYSA-N
XLogP5.82
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

3-(5-methylfuran-2-yl)-1-phenyl-N-(2,3,4-trifluorophenyl)pyrazole-4-carboxamide
CID 31279912
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
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 55539238
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide
CID 76856898
azepan-1-yl-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone
CID 35810069
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
N-(2-fluoro-5-methylphenyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 26881990
5-(tert-butylsulfamoyl)-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 55668367
N-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide
CID 31287113
N-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55344475
2-(4-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119841738
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 37179370

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]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-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]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide (CID 55550291) is N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-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]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-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]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)o1.
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]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is CKJXLXCUFGBQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O2/c1-18-11-14-24(37-18)26-21(17-35(33-26)20-8-4-2-5-9-20)28(36)30-23-16-19(12-13-22(23)29)27-32-31-25-10-6-3-7-15-34(25)27/h2,4-5,8-9,11-14,16-17H,3,6-7,10,15H2,1H3,(H,30,36).
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]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide?
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 496.55 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 55550291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).