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

C25H32F2N8O2 — CID 162729927

IUPACmethyl 2-[(3S)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILESCCc1nc(-c2nnn(C)c2Cn2ncc(CC3CC3)n2)ccc1N1C[C@@H](CC(=O)OC)CC(F)(F)C1
InChIInChI=1S/C25H32F2N8O2/c1-4-19-21(34-13-17(10-23(36)37-3)11-25(26,27)15-34)8-7-20(29-19)24-22(33(2)32-30-24)14-35-28-12-18(31-35)9-16-5-6-16/h7-8,12,16-17H,4-6,9-11,13-15H2,1-3H3/t17-/m0/s1
InChIKeyCBYFBFWSIZHPBB-KRWDZBQOSA-N
MW514.58 g/mol
LogP3.06
Rot. Bonds9

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

methyl 2-[(3S)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (PubChem CID 162729927) has the molecular formula C25H32F2N8O2 and a molecular weight of 514.58 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
PubChem CID162729927
Molecular FormulaC25H32F2N8O2
Molecular Weight514.58 g/mol
Exact Mass514.26
IUPAC Namemethyl 2-[(3S)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILESCCc1nc(-c2nnn(C)c2Cn2ncc(CC3CC3)n2)ccc1N1C[C@@H](CC(=O)OC)CC(F)(F)C1
InChIInChI=1S/C25H32F2N8O2/c1-4-19-21(34-13-17(10-23(36)37-3)11-25(26,27)15-34)8-7-20(29-19)24-22(33(2)32-30-24)14-35-28-12-18(31-35)9-16-5-6-16/h7-8,12,16-17H,4-6,9-11,13-15H2,1-3H3/t17-/m0/s1
InChIKeyCBYFBFWSIZHPBB-KRWDZBQOSA-N
XLogP3.06
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-3-[(5S)-3,3-difluoro-5-methylpiperidin-1-yl]-2-ethylpyridine
CID 162729778
acetic acid;(Z)-2-[amino(methyl)amino]-3-[4-(cyclopropylmethyl)triazol-2-yl]-1-[5-(3,3-difluoropiperidin-1-yl)-6-ethyl-2-pyridinyl]prop-1-en-1-amine
CID 162729858
2-[(3S)-1-[6-[5-[[(5S)-5-(cyclopropylmethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
CID 162729880
2-[(3S)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
CID 162729887
2-[(3R)-1-[6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid
CID 162729938
2-[(3R)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid
CID 162729951
2-[(3S)-1-[6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
CID 162730092
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
methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(4-oxo-3-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 162730116
2-[(3S)-1-[6-[5-[(5-cyclopropyl-2-oxo-1-pyridinyl)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
CID 162730133
methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[2-(6-oxo-5-propylpyridazin-1-yl)ethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 162730154
methyl 2-[(3S)-1-[6-[5-[[(5S)-5-(cyclopropylmethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162730223

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-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-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (CID 162729927) is methyl 2-[(3S)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-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-[[4-(cyclopropylmethyl)triazol-2-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-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is CCc1nc(-c2nnn(C)c2Cn2ncc(CC3CC3)n2)ccc1N1C[C@@H](CC(=O)OC)CC(F)(F)C1.
What is the InChIKey of methyl 2-[(3S)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The InChIKey is CBYFBFWSIZHPBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H32F2N8O2/c1-4-19-21(34-13-17(10-23(36)37-3)11-25(26,27)15-34)8-7-20(29-19)24-22(33(2)32-30-24)14-35-28-12-18(31-35)9-16-5-6-16/h7-8,12,16-17H,4-6,9-11,13-15H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
methyl 2-[(3S)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate has a molecular weight of 514.58 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is sourced from PubChem (CID 162729927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).