6-chloro-N-[(3R)-1-(3,3-difluorocyclobutyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine

C13H18ClF2N5 — CID 176918045

IUPAC6-chloro-N-[(3R)-1-(3,3-difluorocyclobutyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
SMILESCc1nc(N[C@@H]2CCCN(C3CC(F)(F)C3)C2)nnc1Cl
InChIInChI=1S/C13H18ClF2N5/c1-8-11(14)19-20-12(17-8)18-9-3-2-4-21(7-9)10-5-13(15,16)6-10/h9-10H,2-7H2,1H3,(H,17,18,20)/t9-/m1/s1
InChIKeyCGINFLJGYKPLME-SECBINFHSA-N
MW317.77 g/mol
LogP2.51
Rot. Bonds3

About 6-chloro-N-[(3R)-1-(3,3-difluorocyclobutyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine

6-chloro-N-[(3R)-1-(3,3-difluorocyclobutyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine (PubChem CID 176918045) has the molecular formula C13H18ClF2N5 and a molecular weight of 317.77 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-1-(3,3-difluorocyclobutyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name6-chloro-N-[(3R)-1-(3,3-difluorocyclobutyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
PubChem CID176918045
Molecular FormulaC13H18ClF2N5
Molecular Weight317.77 g/mol
Exact Mass317.12
IUPAC Name6-chloro-N-[(3R)-1-(3,3-difluorocyclobutyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
SMILESCc1nc(N[C@@H]2CCCN(C3CC(F)(F)C3)C2)nnc1Cl
InChIInChI=1S/C13H18ClF2N5/c1-8-11(14)19-20-12(17-8)18-9-3-2-4-21(7-9)10-5-13(15,16)6-10/h9-10H,2-7H2,1H3,(H,17,18,20)/t9-/m1/s1
InChIKeyCGINFLJGYKPLME-SECBINFHSA-N
XLogP2.51
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-[(3R)-1-(3,3-difluorocyclobutyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine 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
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
tert-butyl (3S)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-4,4-difluoropiperidine-1-carboxylate
CID 171763519
6-chloro-N-(2,2-difluoroethyl)-5-methyl-1,2,4-triazin-3-amine
CID 171763678
6-chloro-N-[(1S)-3,3-difluorocyclopentyl]-5-methyl-1,2,4-triazin-3-amine
CID 171763707
methyl (3R,5R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]-5-fluoropiperidine-1-carboxylate
CID 176185816
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,5R)-5-fluoro-1-(2-methoxyethyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
CID 176918035
6-chloro-N-[(3R)-1-(3-fluoropropyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
CID 176918051

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R)-1-(3,3-difluorocyclobutyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine?
The IUPAC name of 6-chloro-N-[(3R)-1-(3,3-difluorocyclobutyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine (CID 176918045) is 6-chloro-N-[(3R)-1-(3,3-difluorocyclobutyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine.
What is the SMILES notation for 6-chloro-N-[(3R)-1-(3,3-difluorocyclobutyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine?
The canonical SMILES for 6-chloro-N-[(3R)-1-(3,3-difluorocyclobutyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine is Cc1nc(N[C@@H]2CCCN(C3CC(F)(F)C3)C2)nnc1Cl.
What is the InChIKey of 6-chloro-N-[(3R)-1-(3,3-difluorocyclobutyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine?
The InChIKey is CGINFLJGYKPLME-SECBINFHSA-N. The full InChI is InChI=1S/C13H18ClF2N5/c1-8-11(14)19-20-12(17-8)18-9-3-2-4-21(7-9)10-5-13(15,16)6-10/h9-10H,2-7H2,1H3,(H,17,18,20)/t9-/m1/s1.
What are the key properties of 6-chloro-N-[(3R)-1-(3,3-difluorocyclobutyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine?
6-chloro-N-[(3R)-1-(3,3-difluorocyclobutyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine has a molecular weight of 317.77 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3R)-1-(3,3-difluorocyclobutyl)piperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 176918045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).