2,2-difluoro-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one

C14H20F2N4O — CID 126805846

IUPAC2,2-difluoro-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCC(F)(F)C(=O)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C14H20F2N4O/c1-14(15,16)13(21)19-9-5-6-10(19)12-18-17-11-7-3-2-4-8-20(11)12/h10H,2-9H2,1H3
InChIKeyIXMFTPRCXFFSAR-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.32
Rot. Bonds2

About 2,2-difluoro-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one

2,2-difluoro-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 126805846) has the molecular formula C14H20F2N4O and a molecular weight of 298.34 g/mol. Its IUPAC name is 2,2-difluoro-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-difluoro-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID126805846
Molecular FormulaC14H20F2N4O
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name2,2-difluoro-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCC(F)(F)C(=O)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C14H20F2N4O/c1-14(15,16)13(21)19-9-5-6-10(19)12-18-17-11-7-3-2-4-8-20(11)12/h10H,2-9H2,1H3
InChIKeyIXMFTPRCXFFSAR-UHFFFAOYSA-N
XLogP2.32
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-difluoro-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

cyclobutyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 42892566
N,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 45809432
4-methyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]pentan-1-one
CID 45813094
3-methylsulfanyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 45819250
cyclopropyl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 53515801
1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 75770504
1-[3-[1-(Cyclohexylmethyl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110262996
1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 53498289
2,2,2-trifluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 60707584
1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 94181103
1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 94181104
2,2-difluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 103515063

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2,2-difluoro-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one (CID 126805846) is 2,2-difluoro-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-difluoro-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-difluoro-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one is CC(F)(F)C(=O)N1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of 2,2-difluoro-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is IXMFTPRCXFFSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O/c1-14(15,16)13(21)19-9-5-6-10(19)12-18-17-11-7-3-2-4-8-20(11)12/h10H,2-9H2,1H3.
What are the key properties of 2,2-difluoro-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one?
2,2-difluoro-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 298.34 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 126805846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).