methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate

C25H31F2N7O4 — CID 162730024

IUPACmethyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCCn1ccnc(OCc2c(-c3ccc(N4C[C@@H](CC(=O)OC)CC(F)(F)C4)c(C)n3)nnn2C)c1=O
InChIInChI=1S/C25H31F2N7O4/c1-5-9-33-10-8-28-23(24(33)36)38-14-20-22(30-31-32(20)3)18-6-7-19(16(2)29-18)34-13-17(11-21(35)37-4)12-25(26,27)15-34/h6-8,10,17H,5,9,11-15H2,1-4H3/t17-/m0/s1
InChIKeyCACZMZAEAQCYPQ-KRWDZBQOSA-N
MW531.56 g/mol
LogP2.76
Rot. Bonds9

About methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate

methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 162730024) has the molecular formula C25H31F2N7O4 and a molecular weight of 531.56 g/mol. Its IUPAC name is methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
PubChem CID162730024
Molecular FormulaC25H31F2N7O4
Molecular Weight531.56 g/mol
Exact Mass531.24
IUPAC Namemethyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
SMILESCCCn1ccnc(OCc2c(-c3ccc(N4C[C@@H](CC(=O)OC)CC(F)(F)C4)c(C)n3)nnn2C)c1=O
InChIInChI=1S/C25H31F2N7O4/c1-5-9-33-10-8-28-23(24(33)36)38-14-20-22(30-31-32(20)3)18-6-7-19(16(2)29-18)34-13-17(11-21(35)37-4)12-25(26,27)15-34/h6-8,10,17H,5,9,11-15H2,1-4H3/t17-/m0/s1
InChIKeyCACZMZAEAQCYPQ-KRWDZBQOSA-N
XLogP2.76
TPSA117.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (CID 162730024) is methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is CCCn1ccnc(OCc2c(-c3ccc(N4C[C@@H](CC(=O)OC)CC(F)(F)C4)c(C)n3)nnn2C)c1=O.
What is the InChIKey of methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is CACZMZAEAQCYPQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31F2N7O4/c1-5-9-33-10-8-28-23(24(33)36)38-14-20-22(30-31-32(20)3)18-6-7-19(16(2)29-18)34-13-17(11-21(35)37-4)12-25(26,27)15-34/h6-8,10,17H,5,9,11-15H2,1-4H3/t17-/m0/s1.
What are the key properties of methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate?
methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 531.56 g/mol, XLogP of 2.76, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 162730024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).