methyl 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

C24H31F2N9O2 — CID 162730108

About methyl 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

methyl 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (PubChem CID 162730108) has the molecular formula C24H31F2N9O2 and a molecular weight of 515.57 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
• PubChem CID: 162730108
• Molecular Formula: C24H31F2N9O2
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.26
• IUPAC Name: methyl 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
• SMILES: CCc1nc(-c2nnn(C)c2Cn2nnnc2CC2CC2)ccc1N1C[C@@H](CC(=O)OC)CC(F)(F)C1
• InChI: InChI=1S/C24H31F2N9O2/c1-4-17-19(34-12-16(10-22(36)37-3)11-24(25,26)14-34)8-7-18(27-17)23-20(33(2)31-29-23)13-35-21(28-30-32-35)9-15-5-6-15/h7-8,15-16H,4-6,9-14H2,1-3H3/t16-/m0/s1
• InChIKey: FGERYDGCRPNOBL-INIZCTEOSA-N
• XLogP: 2.45
• TPSA: 116.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?

The IUPAC name of methyl 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (CID 162730108) is methyl 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is CCc1nc(-c2nnn(C)c2Cn2nnnc2CC2CC2)ccc1N1C[C@@H](CC(=O)OC)CC(F)(F)C1.

What is the InChIKey of methyl 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?

The InChIKey is FGERYDGCRPNOBL-INIZCTEOSA-N. The full InChI is InChI=1S/C24H31F2N9O2/c1-4-17-19(34-12-16(10-22(36)37-3)11-24(25,26)14-34)8-7-18(27-17)23-20(33(2)31-29-23)13-35-21(28-30-32-35)9-15-5-6-15/h7-8,15-16H,4-6,9-14H2,1-3H3/t16-/m0/s1.

What are the key properties of methyl 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?

methyl 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate has a molecular weight of 515.57 g/mol, XLogP of 2.45, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is sourced from PubChem (CID 162730108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).