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

C25H32F2N6O4 — CID 162729880

IUPAC2-[(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
SMILESCCc1nc(-c2nnn(C)c2CN2C[C@H](CC3CC3)OC2=O)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1
InChIInChI=1S/C25H32F2N6O4/c1-3-18-20(33-11-16(9-22(34)35)10-25(26,27)14-33)7-6-19(28-18)23-21(31(2)30-29-23)13-32-12-17(37-24(32)36)8-15-4-5-15/h6-7,15-17H,3-5,8-14H2,1-2H3,(H,34,35)/t16-,17-/m0/s1
InChIKeyRMYVYHZVOWEWMA-IRXDYDNUSA-N
MW518.57 g/mol
LogP3.50
Rot. Bonds9

About 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

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 (PubChem CID 162729880) has the molecular formula C25H32F2N6O4 and a molecular weight of 518.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID162729880
Molecular FormulaC25H32F2N6O4
Molecular Weight518.57 g/mol
Exact Mass518.25
IUPAC Name2-[(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
SMILESCCc1nc(-c2nnn(C)c2CN2C[C@H](CC3CC3)OC2=O)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1
InChIInChI=1S/C25H32F2N6O4/c1-3-18-20(33-11-16(9-22(34)35)10-25(26,27)14-33)7-6-19(28-18)23-21(31(2)30-29-23)13-32-12-17(37-24(32)36)8-15-4-5-15/h6-7,15-17H,3-5,8-14H2,1-2H3,(H,34,35)/t16-,17-/m0/s1
InChIKeyRMYVYHZVOWEWMA-IRXDYDNUSA-N
XLogP3.50
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc(-c2nnn(C)c2CN2C[C@H](CC3CC3)OC2=O)ccc1N1C[C@@H](CC(=O)O)CC(F)(F)C1.
What is the InChIKey of 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?
The InChIKey is RMYVYHZVOWEWMA-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H32F2N6O4/c1-3-18-20(33-11-16(9-22(34)35)10-25(26,27)14-33)7-6-19(28-18)23-21(31(2)30-29-23)13-32-12-17(37-24(32)36)8-15-4-5-15/h6-7,15-17H,3-5,8-14H2,1-2H3,(H,34,35)/t16-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 518.57 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162729880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).