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

C26H32F2N6O3 — CID 162730116

IUPACmethyl 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
SMILESCCCc1cn(Cc2c(-c3ccc(N4C[C@@H](CC(=O)OC)CC(F)(F)C4)c(C)n3)nnn2C)ccc1=O
InChIInChI=1S/C26H32F2N6O3/c1-5-6-19-14-33(10-9-23(19)35)15-22-25(30-31-32(22)3)20-7-8-21(17(2)29-20)34-13-18(11-24(36)37-4)12-26(27,28)16-34/h7-10,14,18H,5-6,11-13,15-16H2,1-4H3/t18-/m0/s1
InChIKeyAXFUDHXXNNBMKD-SFHVURJKSA-N
MW514.58 g/mol
LogP3.37
Rot. Bonds8

About 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

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 (PubChem CID 162730116) has the molecular formula C26H32F2N6O3 and a molecular weight of 514.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID162730116
Molecular FormulaC26H32F2N6O3
Molecular Weight514.58 g/mol
Exact Mass514.25
IUPAC Namemethyl 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
SMILESCCCc1cn(Cc2c(-c3ccc(N4C[C@@H](CC(=O)OC)CC(F)(F)C4)c(C)n3)nnn2C)ccc1=O
InChIInChI=1S/C26H32F2N6O3/c1-5-6-19-14-33(10-9-23(19)35)15-22-25(30-31-32(22)3)20-7-8-21(17(2)29-20)34-13-18(11-24(36)37-4)12-26(27,28)16-34/h7-10,14,18H,5-6,11-13,15-16H2,1-4H3/t18-/m0/s1
InChIKeyAXFUDHXXNNBMKD-SFHVURJKSA-N
XLogP3.37
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 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-[(4-oxo-3-propyl-1-pyridinyl)methyl]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-[(4-oxo-3-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate (CID 162730116) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1cn(Cc2c(-c3ccc(N4C[C@@H](CC(=O)OC)CC(F)(F)C4)c(C)n3)nnn2C)ccc1=O.
What is the InChIKey of 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?
The InChIKey is AXFUDHXXNNBMKD-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32F2N6O3/c1-5-6-19-14-33(10-9-23(19)35)15-22-25(30-31-32(22)3)20-7-8-21(17(2)29-20)34-13-18(11-24(36)37-4)12-26(27,28)16-34/h7-10,14,18H,5-6,11-13,15-16H2,1-4H3/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 514.58 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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-[(4-oxo-3-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 162730116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).