2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propyl-3-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid

C27H32F2N6O4 — CID 162729799

IUPAC2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propyl-3-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CN(c2ccc(-c3nnn(C)c3COc3cn(CCC)ccc3=O)nc2CC)CC(F)(F)C1
InChIInChI=1S/C27H32F2N6O4/c1-5-10-34-11-9-23(36)24(14-34)39-15-22-25(31-32-33(22)4)20-7-8-21(19(6-2)30-20)35-13-18(17(3)26(37)38)12-27(28,29)16-35/h7-9,11,14,18H,3,5-6,10,12-13,15-16H2,1-2,4H3,(H,37,38)/t18-/m0/s1
InChIKeyBAPBFPRSPRNHQQ-SFHVURJKSA-N
MW542.59 g/mol
LogP3.69
Rot. Bonds10

About 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propyl-3-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid

2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propyl-3-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid (PubChem CID 162729799) has the molecular formula C27H32F2N6O4 and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propyl-3-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propyl-3-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid
PubChem CID162729799
Molecular FormulaC27H32F2N6O4
Molecular Weight542.59 g/mol
Exact Mass542.25
IUPAC Name2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propyl-3-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CN(c2ccc(-c3nnn(C)c3COc3cn(CCC)ccc3=O)nc2CC)CC(F)(F)C1
InChIInChI=1S/C27H32F2N6O4/c1-5-10-34-11-9-23(36)24(14-34)39-15-22-25(31-32-33(22)4)20-7-8-21(19(6-2)30-20)35-13-18(17(3)26(37)38)12-27(28,29)16-35/h7-9,11,14,18H,3,5-6,10,12-13,15-16H2,1-2,4H3,(H,37,38)/t18-/m0/s1
InChIKeyBAPBFPRSPRNHQQ-SFHVURJKSA-N
XLogP3.69
TPSA115.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propyl-3-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid?
The IUPAC name of 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propyl-3-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid (CID 162729799) is 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propyl-3-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propyl-3-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propyl-3-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CN(c2ccc(-c3nnn(C)c3COc3cn(CCC)ccc3=O)nc2CC)CC(F)(F)C1.
What is the InChIKey of 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propyl-3-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid?
The InChIKey is BAPBFPRSPRNHQQ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H32F2N6O4/c1-5-10-34-11-9-23(36)24(14-34)39-15-22-25(31-32-33(22)4)20-7-8-21(19(6-2)30-20)35-13-18(17(3)26(37)38)12-27(28,29)16-35/h7-9,11,14,18H,3,5-6,10,12-13,15-16H2,1-2,4H3,(H,37,38)/t18-/m0/s1.
What are the key properties of 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propyl-3-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid?
2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propyl-3-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid has a molecular weight of 542.59 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propyl-3-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 162729799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).