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

C19H22FN9O — CID 167805847

IUPACN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)N1CCCC1c1nn[nH]n1
InChIInChI=1S/C19H22FN9O/c20-13-8-7-12(18-25-22-16-6-2-1-3-9-29(16)18)11-14(13)21-19(30)28-10-4-5-15(28)17-23-26-27-24-17/h7-8,11,15H,1-6,9-10H2,(H,21,30)(H,23,24,26,27)
InChIKeyJYVUGKXWVDAGDK-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.69
Rot. Bonds3

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

N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide (PubChem CID 167805847) has the molecular formula C19H22FN9O and a molecular weight of 411.45 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]-2-(2H-tetrazol-5-yl)pyrrolidine-1-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]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide
PubChem CID167805847
Molecular FormulaC19H22FN9O
Molecular Weight411.45 g/mol
Exact Mass411.19
IUPAC NameN-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)N1CCCC1c1nn[nH]n1
InChIInChI=1S/C19H22FN9O/c20-13-8-7-12(18-25-22-16-6-2-1-3-9-29(16)18)11-14(13)21-19(30)28-10-4-5-15(28)17-23-26-27-24-17/h7-8,11,15H,1-6,9-10H2,(H,21,30)(H,23,24,26,27)
InChIKeyJYVUGKXWVDAGDK-UHFFFAOYSA-N
XLogP2.69
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
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
1-(2,2-dimethylpropanoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide
CID 56573136
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
(2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride
CID 120641113
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
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
2-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pentanamide
CID 119841748
tert-butyl 3-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55549549
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
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-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methoxybutanamide
CID 120595094

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]-2-(2H-tetrazol-5-yl)pyrrolidine-1-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]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide (CID 167805847) is N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-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]-2-(2H-tetrazol-5-yl)pyrrolidine-1-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]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide is O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)N1CCCC1c1nn[nH]n1.
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]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide?
The InChIKey is JYVUGKXWVDAGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN9O/c20-13-8-7-12(18-25-22-16-6-2-1-3-9-29(16)18)11-14(13)21-19(30)28-10-4-5-15(28)17-23-26-27-24-17/h7-8,11,15H,1-6,9-10H2,(H,21,30)(H,23,24,26,27).
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]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide?
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide has a molecular weight of 411.45 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 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]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 167805847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).