2-[(3S)-1-[6-[5-[[1-(cyclopropylmethyl)triazol-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid

C24H30F2N8O3 — CID 169096166

IUPAC2-[(3S)-1-[6-[5-[[1-(cyclopropylmethyl)triazol-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
SMILESCCc1nc(-c2nnn(C)c2COc2cn(CC3CC3)nn2)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1
InChIInChI=1S/C24H30F2N8O3/c1-3-17-19(33-10-16(8-22(35)36)9-24(25,26)14-33)7-6-18(27-17)23-20(32(2)30-29-23)13-37-21-12-34(31-28-21)11-15-4-5-15/h6-7,12,15-16H,3-5,8-11,13-14H2,1-2H3,(H,35,36)/t16-/m0/s1
InChIKeyLKXCZSIPCKHLPV-INIZCTEOSA-N
MW516.55 g/mol
LogP2.96
Rot. Bonds10

About 2-[(3S)-1-[6-[5-[[1-(cyclopropylmethyl)triazol-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid

2-[(3S)-1-[6-[5-[[1-(cyclopropylmethyl)triazol-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (PubChem CID 169096166) has the molecular formula C24H30F2N8O3 and a molecular weight of 516.55 g/mol. Its IUPAC name is 2-[(3S)-1-[6-[5-[[1-(cyclopropylmethyl)triazol-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[6-[5-[[1-(cyclopropylmethyl)triazol-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
PubChem CID169096166
Molecular FormulaC24H30F2N8O3
Molecular Weight516.55 g/mol
Exact Mass516.24
IUPAC Name2-[(3S)-1-[6-[5-[[1-(cyclopropylmethyl)triazol-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
SMILESCCc1nc(-c2nnn(C)c2COc2cn(CC3CC3)nn2)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1
InChIInChI=1S/C24H30F2N8O3/c1-3-17-19(33-10-16(8-22(35)36)9-24(25,26)14-33)7-6-18(27-17)23-20(32(2)30-29-23)13-37-21-12-34(31-28-21)11-15-4-5-15/h6-7,12,15-16H,3-5,8-11,13-14H2,1-2H3,(H,35,36)/t16-/m0/s1
InChIKeyLKXCZSIPCKHLPV-INIZCTEOSA-N
XLogP2.96
TPSA124.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(3S)-1-[6-[5-[[1-(cyclopropylmethyl)triazol-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[6-[5-[[1-(cyclopropylmethyl)triazol-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[6-[5-[[1-(cyclopropylmethyl)triazol-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid (CID 169096166) is 2-[(3S)-1-[6-[5-[[1-(cyclopropylmethyl)triazol-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[6-[5-[[1-(cyclopropylmethyl)triazol-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[6-[5-[[1-(cyclopropylmethyl)triazol-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is CCc1nc(-c2nnn(C)c2COc2cn(CC3CC3)nn2)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1.
What is the InChIKey of 2-[(3S)-1-[6-[5-[[1-(cyclopropylmethyl)triazol-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid?
The InChIKey is LKXCZSIPCKHLPV-INIZCTEOSA-N. The full InChI is InChI=1S/C24H30F2N8O3/c1-3-17-19(33-10-16(8-22(35)36)9-24(25,26)14-33)7-6-18(27-17)23-20(32(2)30-29-23)13-37-21-12-34(31-28-21)11-15-4-5-15/h6-7,12,15-16H,3-5,8-11,13-14H2,1-2H3,(H,35,36)/t16-/m0/s1.
What are the key properties of 2-[(3S)-1-[6-[5-[[1-(cyclopropylmethyl)triazol-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid?
2-[(3S)-1-[6-[5-[[1-(cyclopropylmethyl)triazol-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid has a molecular weight of 516.55 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[6-[5-[[1-(cyclopropylmethyl)triazol-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid is sourced from PubChem (CID 169096166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).