2-[3,3-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-propyl-2-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-4-yl]acetic acid

C25H30F2N6O3 — CID 169096123

IUPAC2-[3,3-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-propyl-2-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-4-yl]acetic acid
SMILESCCCc1cccnc1OCc1c(-c2ccc(N3CCC(CC(=O)O)C(F)(F)C3)c(C)n2)nnn1C
InChIInChI=1S/C25H30F2N6O3/c1-4-6-17-7-5-11-28-24(17)36-14-21-23(30-31-32(21)3)19-8-9-20(16(2)29-19)33-12-10-18(13-22(34)35)25(26,27)15-33/h5,7-9,11,18H,4,6,10,12-15H2,1-3H3,(H,34,35)
InChIKeyUVNJZBVYBBANBT-UHFFFAOYSA-N
MW500.55 g/mol
LogP4.05
Rot. Bonds9

About 2-[3,3-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-propyl-2-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-4-yl]acetic acid

2-[3,3-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-propyl-2-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-4-yl]acetic acid (PubChem CID 169096123) has the molecular formula C25H30F2N6O3 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-propyl-2-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,3-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-propyl-2-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-4-yl]acetic acid
PubChem CID169096123
Molecular FormulaC25H30F2N6O3
Molecular Weight500.55 g/mol
Exact Mass500.23
IUPAC Name2-[3,3-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-propyl-2-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-4-yl]acetic acid
SMILESCCCc1cccnc1OCc1c(-c2ccc(N3CCC(CC(=O)O)C(F)(F)C3)c(C)n2)nnn1C
InChIInChI=1S/C25H30F2N6O3/c1-4-6-17-7-5-11-28-24(17)36-14-21-23(30-31-32(21)3)19-8-9-20(16(2)29-19)33-12-10-18(13-22(34)35)25(26,27)15-33/h5,7-9,11,18H,4,6,10,12-15H2,1-3H3,(H,34,35)
InChIKeyUVNJZBVYBBANBT-UHFFFAOYSA-N
XLogP4.05
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-propyl-2-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[3,3-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-propyl-2-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-4-yl]acetic acid (CID 169096123) is 2-[3,3-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-propyl-2-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[3,3-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-propyl-2-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[3,3-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-propyl-2-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-4-yl]acetic acid is CCCc1cccnc1OCc1c(-c2ccc(N3CCC(CC(=O)O)C(F)(F)C3)c(C)n2)nnn1C.
What is the InChIKey of 2-[3,3-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-propyl-2-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-4-yl]acetic acid?
The InChIKey is UVNJZBVYBBANBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O3/c1-4-6-17-7-5-11-28-24(17)36-14-21-23(30-31-32(21)3)19-8-9-20(16(2)29-19)33-12-10-18(13-22(34)35)25(26,27)15-33/h5,7-9,11,18H,4,6,10,12-15H2,1-3H3,(H,34,35).
What are the key properties of 2-[3,3-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-propyl-2-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-4-yl]acetic acid?
2-[3,3-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-propyl-2-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-4-yl]acetic acid has a molecular weight of 500.55 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-propyl-2-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 169096123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).