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

C22H29F2N5O4 — CID 169096085

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

2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 169096085) has the molecular formula C22H29F2N5O4 and a molecular weight of 465.50 g/mol. Its IUPAC name is 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
• PubChem CID: 169096085
• Molecular Formula: C22H29F2N5O4
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.22
• IUPAC Name: 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
• SMILES: Cc1nc(-c2nnn(C)c2COC2CCCCO2)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1
• InChI: InChI=1S/C22H29F2N5O4/c1-14-17(29-11-15(9-19(30)31)10-22(23,24)13-29)7-6-16(25-14)21-18(28(2)27-26-21)12-33-20-5-3-4-8-32-20/h6-7,15,20H,3-5,8-13H2,1-2H3,(H,30,31)/t15-,20?/m0/s1
• InChIKey: WZWOKMVUEGXVLS-OOJLDXBWSA-N
• XLogP: 3.17
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.50
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid (CID 169096085) is 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid is Cc1nc(-c2nnn(C)c2COC2CCCCO2)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1.

What is the InChIKey of 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?

The InChIKey is WZWOKMVUEGXVLS-OOJLDXBWSA-N. The full InChI is InChI=1S/C22H29F2N5O4/c1-14-17(29-11-15(9-19(30)31)10-22(23,24)13-29)7-6-16(25-14)21-18(28(2)27-26-21)12-33-20-5-3-4-8-32-20/h6-7,15,20H,3-5,8-13H2,1-2H3,(H,30,31)/t15-,20?/m0/s1.

What are the key properties of 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?

2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 465.50 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 169096085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).