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

C24H23ClFN5O2 — CID 55870584

IUPAC1-(4-chlorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H23ClFN5O2/c25-17-6-8-18(9-7-17)31-14-16(13-22(31)32)24(33)27-20-12-15(5-10-19(20)26)23-29-28-21-4-2-1-3-11-30(21)23/h5-10,12,16H,1-4,11,13-14H2,(H,27,33)
InChIKeyBWKVGMXJWHWVBB-UHFFFAOYSA-N
MW467.93 g/mol
LogP4.46
Rot. Bonds4

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

1-(4-chlorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55870584) has the molecular formula C24H23ClFN5O2 and a molecular weight of 467.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55870584
Molecular FormulaC24H23ClFN5O2
Molecular Weight467.93 g/mol
Exact Mass467.15
IUPAC Name1-(4-chlorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C24H23ClFN5O2/c25-17-6-8-18(9-7-17)31-14-16(13-22(31)32)24(33)27-20-12-15(5-10-19(20)26)23-29-28-21-4-2-1-3-11-30(21)23/h5-10,12,16H,1-4,11,13-14H2,(H,27,33)
InChIKeyBWKVGMXJWHWVBB-UHFFFAOYSA-N
XLogP4.46
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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-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-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46559169
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
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]morpholine-3-carboxamide;dihydrochloride
CID 119841733
(3R)-1-(4-ethylphenyl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 797987
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
(3S)-1-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 691179
(3R)-1-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 691180
3-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 111431655
(3R)-1-(4-chlorophenyl)-N-(4,6-dimethylpyrimidin-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 7438824
(3S)-1-(4-chlorophenyl)-N-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 805632

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 55870584) is 1-(4-chlorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide is O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)C1CC(=O)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BWKVGMXJWHWVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O2/c25-17-6-8-18(9-7-17)31-14-16(13-22(31)32)24(33)27-20-12-15(5-10-19(20)26)23-29-28-21-4-2-1-3-11-30(21)23/h5-10,12,16H,1-4,11,13-14H2,(H,27,33).
What are the key properties of 1-(4-chlorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
1-(4-chlorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 467.93 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55870584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).