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

C21H25F2N5O2 — CID 86884581

IUPAC1-(3,5-difluorophenyl)-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCCc1nnc2n1CCCCC2)C1CC(=O)N(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C21H25F2N5O2/c22-15-10-16(23)12-17(11-15)28-13-14(9-20(28)29)21(30)24-7-4-6-19-26-25-18-5-2-1-3-8-27(18)19/h10-12,14H,1-9,13H2,(H,24,30)
InChIKeyHSKCXYXFPIDNFP-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.38
Rot. Bonds6

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

1-(3,5-difluorophenyl)-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-3-carboxamide (PubChem CID 86884581) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-3-carboxamide
PubChem CID86884581
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Name1-(3,5-difluorophenyl)-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCCc1nnc2n1CCCCC2)C1CC(=O)N(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C21H25F2N5O2/c22-15-10-16(23)12-17(11-15)28-13-14(9-20(28)29)21(30)24-7-4-6-19-26-25-18-5-2-1-3-8-27(18)19/h10-12,14H,1-9,13H2,(H,24,30)
InChIKeyHSKCXYXFPIDNFP-UHFFFAOYSA-N
XLogP2.38
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluorophenyl)-5-oxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 126767497
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673909
5-oxo-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 86207232
(3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 129402656
2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 154736624
(3R)-1-(2-ethylphenyl)-5-oxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 129366319
(2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide
CID 119872033
1-(3-bromophenyl)-5-oxo-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-3-carboxamide
CID 55867800
1-(3,5-difluorophenyl)-5-oxo-N-(3-quinolin-8-yloxypropyl)pyrrolidine-3-carboxamide
CID 56585634
(3R)-1-(2,3-dimethylphenyl)-5-oxo-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 129366317
2-methyl-3-(methylamino)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide
CID 119872065
1-(3,5-difluorophenyl)-N'-[2-(4-fluorophenyl)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 55997866

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3,5-difluorophenyl)-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-3-carboxamide (CID 86884581) is 1-(3,5-difluorophenyl)-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3,5-difluorophenyl)-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3,5-difluorophenyl)-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-3-carboxamide is O=C(NCCCc1nnc2n1CCCCC2)C1CC(=O)N(c2cc(F)cc(F)c2)C1.
What is the InChIKey of 1-(3,5-difluorophenyl)-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-3-carboxamide?
The InChIKey is HSKCXYXFPIDNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c22-15-10-16(23)12-17(11-15)28-13-14(9-20(28)29)21(30)24-7-4-6-19-26-25-18-5-2-1-3-8-27(18)19/h10-12,14H,1-9,13H2,(H,24,30).
What are the key properties of 1-(3,5-difluorophenyl)-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-3-carboxamide?
1-(3,5-difluorophenyl)-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-3-carboxamide has a molecular weight of 417.46 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-5-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 86884581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).