6-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(2-methyltetrazol-5-yl)-1H-pyridin-4-one

C21H22F5N7O — CID 169250704

IUPAC6-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(2-methyltetrazol-5-yl)-1H-pyridin-4-one
SMILESCc1cc(-c2cc(=O)c(-c3nnn(C)n3)c(C)[nH]2)c(N2CCCC(F)(F)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H22F5N7O/c1-11-9-13(14-10-15(34)16(12(2)27-14)18-29-31-32(3)30-18)19(28-17(11)21(24,25)26)33-7-4-5-20(22,23)6-8-33/h9-10H,4-8H2,1-3H3,(H,27,34)
InChIKeyLXKZMEDUCJJFSN-UHFFFAOYSA-N
MW483.45 g/mol
LogP3.89
Rot. Bonds3

About 6-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(2-methyltetrazol-5-yl)-1H-pyridin-4-one

6-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(2-methyltetrazol-5-yl)-1H-pyridin-4-one (PubChem CID 169250704) has the molecular formula C21H22F5N7O and a molecular weight of 483.45 g/mol. Its IUPAC name is 6-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(2-methyltetrazol-5-yl)-1H-pyridin-4-one.

Molecular Properties

Compound Name6-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(2-methyltetrazol-5-yl)-1H-pyridin-4-one
PubChem CID169250704
Molecular FormulaC21H22F5N7O
Molecular Weight483.45 g/mol
Exact Mass483.18
IUPAC Name6-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(2-methyltetrazol-5-yl)-1H-pyridin-4-one
SMILESCc1cc(-c2cc(=O)c(-c3nnn(C)n3)c(C)[nH]2)c(N2CCCC(F)(F)CC2)nc1C(F)(F)F
InChIInChI=1S/C21H22F5N7O/c1-11-9-13(14-10-15(34)16(12(2)27-14)18-29-31-32(3)30-18)19(28-17(11)21(24,25)26)33-7-4-5-20(22,23)6-8-33/h9-10H,4-8H2,1-3H3,(H,27,34)
InChIKeyLXKZMEDUCJJFSN-UHFFFAOYSA-N
XLogP3.89
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(2-methyltetrazol-5-yl)-1H-pyridin-4-one?
The IUPAC name of 6-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(2-methyltetrazol-5-yl)-1H-pyridin-4-one (CID 169250704) is 6-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(2-methyltetrazol-5-yl)-1H-pyridin-4-one.
What is the SMILES notation for 6-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(2-methyltetrazol-5-yl)-1H-pyridin-4-one?
The canonical SMILES for 6-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(2-methyltetrazol-5-yl)-1H-pyridin-4-one is Cc1cc(-c2cc(=O)c(-c3nnn(C)n3)c(C)[nH]2)c(N2CCCC(F)(F)CC2)nc1C(F)(F)F.
What is the InChIKey of 6-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(2-methyltetrazol-5-yl)-1H-pyridin-4-one?
The InChIKey is LXKZMEDUCJJFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5N7O/c1-11-9-13(14-10-15(34)16(12(2)27-14)18-29-31-32(3)30-18)19(28-17(11)21(24,25)26)33-7-4-5-20(22,23)6-8-33/h9-10H,4-8H2,1-3H3,(H,27,34).
What are the key properties of 6-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(2-methyltetrazol-5-yl)-1H-pyridin-4-one?
6-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(2-methyltetrazol-5-yl)-1H-pyridin-4-one has a molecular weight of 483.45 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(2-methyltetrazol-5-yl)-1H-pyridin-4-one is sourced from PubChem (CID 169250704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).