2-[(3R)-1-[5-[5-[(3,3-difluorocyclobutyl)methylcarbamoyloxymethyl]-1-methyltriazol-4-yl]-3-ethylpyrazin-2-yl]piperidin-3-yl]acetic acid

C23H31F2N7O4 — CID 170742092

IUPAC2-[(3R)-1-[5-[5-[(3,3-difluorocyclobutyl)methylcarbamoyloxymethyl]-1-methyltriazol-4-yl]-3-ethylpyrazin-2-yl]piperidin-3-yl]acetic acid
SMILESCCc1nc(-c2nnn(C)c2COC(=O)NCC2CC(F)(F)C2)cnc1N1CCC[C@H](CC(=O)O)C1
InChIInChI=1S/C23H31F2N7O4/c1-3-16-21(32-6-4-5-14(12-32)7-19(33)34)26-11-17(28-16)20-18(31(2)30-29-20)13-36-22(35)27-10-15-8-23(24,25)9-15/h11,14-15H,3-10,12-13H2,1-2H3,(H,27,35)(H,33,34)/t14-/m1/s1
InChIKeyAJTLXYFFYPMVOR-CQSZACIVSA-N
MW507.54 g/mol
LogP2.80
Rot. Bonds9

About 2-[(3R)-1-[5-[5-[(3,3-difluorocyclobutyl)methylcarbamoyloxymethyl]-1-methyltriazol-4-yl]-3-ethylpyrazin-2-yl]piperidin-3-yl]acetic acid

2-[(3R)-1-[5-[5-[(3,3-difluorocyclobutyl)methylcarbamoyloxymethyl]-1-methyltriazol-4-yl]-3-ethylpyrazin-2-yl]piperidin-3-yl]acetic acid (PubChem CID 170742092) has the molecular formula C23H31F2N7O4 and a molecular weight of 507.54 g/mol. Its IUPAC name is 2-[(3R)-1-[5-[5-[(3,3-difluorocyclobutyl)methylcarbamoyloxymethyl]-1-methyltriazol-4-yl]-3-ethylpyrazin-2-yl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[5-[5-[(3,3-difluorocyclobutyl)methylcarbamoyloxymethyl]-1-methyltriazol-4-yl]-3-ethylpyrazin-2-yl]piperidin-3-yl]acetic acid
PubChem CID170742092
Molecular FormulaC23H31F2N7O4
Molecular Weight507.54 g/mol
Exact Mass507.24
IUPAC Name2-[(3R)-1-[5-[5-[(3,3-difluorocyclobutyl)methylcarbamoyloxymethyl]-1-methyltriazol-4-yl]-3-ethylpyrazin-2-yl]piperidin-3-yl]acetic acid
SMILESCCc1nc(-c2nnn(C)c2COC(=O)NCC2CC(F)(F)C2)cnc1N1CCC[C@H](CC(=O)O)C1
InChIInChI=1S/C23H31F2N7O4/c1-3-16-21(32-6-4-5-14(12-32)7-19(33)34)26-11-17(28-16)20-18(31(2)30-29-20)13-36-22(35)27-10-15-8-23(24,25)9-15/h11,14-15H,3-10,12-13H2,1-2H3,(H,27,35)(H,33,34)/t14-/m1/s1
InChIKeyAJTLXYFFYPMVOR-CQSZACIVSA-N
XLogP2.80
TPSA135.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(3R)-1-[5-[5-[(3,3-difluorocyclobutyl)methylcarbamoyloxymethyl]-1-methyltriazol-4-yl]-3-ethylpyrazin-2-yl]piperidin-3-yl]acetic acid with MolForge

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Related Compounds

ethyl 2-[(3R)-1-[6-[5-[[4-(3,3-difluorocyclobutyl)pyrimidin-2-yl]oxymethyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
CID 170742109
2-[1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propylpyridazin-3-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
CID 175461626
ethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 162729968
ethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 175461648
ethyl 2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-pyrazol-1-ylpyrimidin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 169096169
2-[1-[6-[5-[[5-(cyclopropylmethyl)tetrazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
CID 175461679
2-[1-[2-methyl-6-[1-methyl-5-[[4-(triazol-2-yl)-2-pyridinyl]oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
CID 175461625
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)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
CID 175461621
2-[5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
CID 175461622
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
prop-2-enyl 2-[(3R)-1-[6-[5-[(4-chloro-6-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 169096215

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[5-[5-[(3,3-difluorocyclobutyl)methylcarbamoyloxymethyl]-1-methyltriazol-4-yl]-3-ethylpyrazin-2-yl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[5-[5-[(3,3-difluorocyclobutyl)methylcarbamoyloxymethyl]-1-methyltriazol-4-yl]-3-ethylpyrazin-2-yl]piperidin-3-yl]acetic acid (CID 170742092) is 2-[(3R)-1-[5-[5-[(3,3-difluorocyclobutyl)methylcarbamoyloxymethyl]-1-methyltriazol-4-yl]-3-ethylpyrazin-2-yl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[5-[5-[(3,3-difluorocyclobutyl)methylcarbamoyloxymethyl]-1-methyltriazol-4-yl]-3-ethylpyrazin-2-yl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[5-[5-[(3,3-difluorocyclobutyl)methylcarbamoyloxymethyl]-1-methyltriazol-4-yl]-3-ethylpyrazin-2-yl]piperidin-3-yl]acetic acid is CCc1nc(-c2nnn(C)c2COC(=O)NCC2CC(F)(F)C2)cnc1N1CCC[C@H](CC(=O)O)C1.
What is the InChIKey of 2-[(3R)-1-[5-[5-[(3,3-difluorocyclobutyl)methylcarbamoyloxymethyl]-1-methyltriazol-4-yl]-3-ethylpyrazin-2-yl]piperidin-3-yl]acetic acid?
The InChIKey is AJTLXYFFYPMVOR-CQSZACIVSA-N. The full InChI is InChI=1S/C23H31F2N7O4/c1-3-16-21(32-6-4-5-14(12-32)7-19(33)34)26-11-17(28-16)20-18(31(2)30-29-20)13-36-22(35)27-10-15-8-23(24,25)9-15/h11,14-15H,3-10,12-13H2,1-2H3,(H,27,35)(H,33,34)/t14-/m1/s1.
What are the key properties of 2-[(3R)-1-[5-[5-[(3,3-difluorocyclobutyl)methylcarbamoyloxymethyl]-1-methyltriazol-4-yl]-3-ethylpyrazin-2-yl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[5-[5-[(3,3-difluorocyclobutyl)methylcarbamoyloxymethyl]-1-methyltriazol-4-yl]-3-ethylpyrazin-2-yl]piperidin-3-yl]acetic acid has a molecular weight of 507.54 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[5-[5-[(3,3-difluorocyclobutyl)methylcarbamoyloxymethyl]-1-methyltriazol-4-yl]-3-ethylpyrazin-2-yl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 170742092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).