1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-3,3-difluoro-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine

C11H14ClF2N5 — CID 171553533

IUPAC1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-3,3-difluoro-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
SMILESCc1nc(N2CC(F)(F)C3CCNCC32)nnc1Cl
InChIInChI=1S/C11H14ClF2N5/c1-6-9(12)17-18-10(16-6)19-5-11(13,14)7-2-3-15-4-8(7)19/h7-8,15H,2-5H2,1H3
InChIKeyFLIQHVHBBYXIJR-UHFFFAOYSA-N
MW289.72 g/mol
LogP1.27
Rot. Bonds1

About 1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-3,3-difluoro-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine

1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-3,3-difluoro-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine (PubChem CID 171553533) has the molecular formula C11H14ClF2N5 and a molecular weight of 289.72 g/mol. Its IUPAC name is 1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-3,3-difluoro-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-3,3-difluoro-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
PubChem CID171553533
Molecular FormulaC11H14ClF2N5
Molecular Weight289.72 g/mol
Exact Mass289.09
IUPAC Name1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-3,3-difluoro-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
SMILESCc1nc(N2CC(F)(F)C3CCNCC32)nnc1Cl
InChIInChI=1S/C11H14ClF2N5/c1-6-9(12)17-18-10(16-6)19-5-11(13,14)7-2-3-15-4-8(7)19/h7-8,15H,2-5H2,1H3
InChIKeyFLIQHVHBBYXIJR-UHFFFAOYSA-N
XLogP1.27
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-3,3-difluoro-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine with MolForge

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Related Compounds

6-chloro-N-[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
CID 166152957
6-chloro-N-(5-fluoro-1-methylpiperidin-3-yl)-5-methyl-1,2,4-triazin-3-amine
CID 166152988
6-chloro-N-[(1S)-3,3-difluorocyclopentyl]-5-methyl-1,2,4-triazin-3-amine
CID 171763707
6-chloro-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
CID 176918006
6-chloro-5-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1,2,4-triazin-3-amine
CID 176918010
6-chloro-N-[(3R,5R)-1-cyclobutyl-5-fluoropiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
CID 176918020
6-chloro-N-[(3R)-1-(3,3-difluorocyclobutyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
CID 176918045
6-chloro-N-[(3R)-1-(3-fluoropropyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
CID 176918051
6-chloro-N-[(3R,5R)-5-fluoro-1-propylpiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
CID 176918056
6-chloro-N-[(3R,5R)-5-fluoro-1-propan-2-ylpiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
CID 176918080
6-chloro-N-[(3R,5R)-1-ethyl-5-fluoropiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
CID 178816044
6-chloro-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine
CID 166099116

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-3,3-difluoro-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The IUPAC name of 1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-3,3-difluoro-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine (CID 171553533) is 1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-3,3-difluoro-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-3,3-difluoro-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The canonical SMILES for 1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-3,3-difluoro-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine is Cc1nc(N2CC(F)(F)C3CCNCC32)nnc1Cl.
What is the InChIKey of 1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-3,3-difluoro-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The InChIKey is FLIQHVHBBYXIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF2N5/c1-6-9(12)17-18-10(16-6)19-5-11(13,14)7-2-3-15-4-8(7)19/h7-8,15H,2-5H2,1H3.
What are the key properties of 1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-3,3-difluoro-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-3,3-difluoro-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine has a molecular weight of 289.72 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)-3,3-difluoro-3a,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 171553533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).