(3S)-1-[[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid

C25H29F2N7O3 — CID 169096132

IUPAC(3S)-1-[[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2COc2nccc(C3CCC3)n2)ccc1CN1C[C@@H](C(=O)O)CC(F)(F)C1
InChIInChI=1S/C25H29F2N7O3/c1-15-17(11-34-12-18(23(35)36)10-25(26,27)14-34)6-7-20(29-15)22-21(33(2)32-31-22)13-37-24-28-9-8-19(30-24)16-4-3-5-16/h6-9,16,18H,3-5,10-14H2,1-2H3,(H,35,36)/t18-/m0/s1
InChIKeyONABBNSKQPHRAG-SFHVURJKSA-N
MW513.55 g/mol
LogP3.36
Rot. Bonds8

About (3S)-1-[[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid

(3S)-1-[[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid (PubChem CID 169096132) has the molecular formula C25H29F2N7O3 and a molecular weight of 513.55 g/mol. Its IUPAC name is (3S)-1-[[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
PubChem CID169096132
Molecular FormulaC25H29F2N7O3
Molecular Weight513.55 g/mol
Exact Mass513.23
IUPAC Name(3S)-1-[[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2COc2nccc(C3CCC3)n2)ccc1CN1C[C@@H](C(=O)O)CC(F)(F)C1
InChIInChI=1S/C25H29F2N7O3/c1-15-17(11-34-12-18(23(35)36)10-25(26,27)14-34)6-7-20(29-15)22-21(33(2)32-31-22)13-37-24-28-9-8-19(30-24)16-4-3-5-16/h6-9,16,18H,3-5,10-14H2,1-2H3,(H,35,36)/t18-/m0/s1
InChIKeyONABBNSKQPHRAG-SFHVURJKSA-N
XLogP3.36
TPSA119.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S)-1-[[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid (CID 169096132) is (3S)-1-[[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid is Cc1nc(-c2nnn(C)c2COc2nccc(C3CCC3)n2)ccc1CN1C[C@@H](C(=O)O)CC(F)(F)C1.
What is the InChIKey of (3S)-1-[[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The InChIKey is ONABBNSKQPHRAG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29F2N7O3/c1-15-17(11-34-12-18(23(35)36)10-25(26,27)14-34)6-7-20(29-15)22-21(33(2)32-31-22)13-37-24-28-9-8-19(30-24)16-4-3-5-16/h6-9,16,18H,3-5,10-14H2,1-2H3,(H,35,36)/t18-/m0/s1.
What are the key properties of (3S)-1-[[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
(3S)-1-[[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid has a molecular weight of 513.55 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylic acid is sourced from PubChem (CID 169096132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).