4-[[(2R,3S,4S,5R)-3-[2-(2,3-dimethoxypropoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

C25H28F5N3O6 — CID 166159464

IUPAC4-[[(2R,3S,4S,5R)-3-[2-(2,3-dimethoxypropoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCOCC(COc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F)OC
InChIInChI=1S/C25H28F5N3O6/c1-12-18(15-5-6-16(26)19(27)20(15)38-11-14(37-4)10-36-3)21(39-24(12,2)25(28,29)30)23(35)33-13-7-8-32-17(9-13)22(31)34/h5-9,12,14,18,21H,10-11H2,1-4H3,(H2,31,34)(H,32,33,35)/t12-,14?,18-,21+,24+/m0/s1
InChIKeyJHBCGLDRYIAFAH-MOIZFPEPSA-N
MW561.50 g/mol
LogP3.58
Rot. Bonds10

About 4-[[(2R,3S,4S,5R)-3-[2-(2,3-dimethoxypropoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

4-[[(2R,3S,4S,5R)-3-[2-(2,3-dimethoxypropoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 166159464) has the molecular formula C25H28F5N3O6 and a molecular weight of 561.50 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5R)-3-[2-(2,3-dimethoxypropoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(2R,3S,4S,5R)-3-[2-(2,3-dimethoxypropoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
PubChem CID166159464
Molecular FormulaC25H28F5N3O6
Molecular Weight561.50 g/mol
Exact Mass561.19
IUPAC Name4-[[(2R,3S,4S,5R)-3-[2-(2,3-dimethoxypropoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCOCC(COc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F)OC
InChIInChI=1S/C25H28F5N3O6/c1-12-18(15-5-6-16(26)19(27)20(15)38-11-14(37-4)10-36-3)21(39-24(12,2)25(28,29)30)23(35)33-13-7-8-32-17(9-13)22(31)34/h5-9,12,14,18,21H,10-11H2,1-4H3,(H2,31,34)(H,32,33,35)/t12-,14?,18-,21+,24+/m0/s1
InChIKeyJHBCGLDRYIAFAH-MOIZFPEPSA-N
XLogP3.58
TPSA122.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(2R,3S,4S,5R)-3-[2-(2,3-dimethoxypropoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S,5R)-3-[2-(2,3-dimethoxypropoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[(2R,3S,4S,5R)-3-[2-(2,3-dimethoxypropoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 166159464) is 4-[[(2R,3S,4S,5R)-3-[2-(2,3-dimethoxypropoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[(2R,3S,4S,5R)-3-[2-(2,3-dimethoxypropoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[(2R,3S,4S,5R)-3-[2-(2,3-dimethoxypropoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is COCC(COc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F)OC.
What is the InChIKey of 4-[[(2R,3S,4S,5R)-3-[2-(2,3-dimethoxypropoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is JHBCGLDRYIAFAH-MOIZFPEPSA-N. The full InChI is InChI=1S/C25H28F5N3O6/c1-12-18(15-5-6-16(26)19(27)20(15)38-11-14(37-4)10-36-3)21(39-24(12,2)25(28,29)30)23(35)33-13-7-8-32-17(9-13)22(31)34/h5-9,12,14,18,21H,10-11H2,1-4H3,(H2,31,34)(H,32,33,35)/t12-,14?,18-,21+,24+/m0/s1.
What are the key properties of 4-[[(2R,3S,4S,5R)-3-[2-(2,3-dimethoxypropoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
4-[[(2R,3S,4S,5R)-3-[2-(2,3-dimethoxypropoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 561.50 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4S,5R)-3-[2-(2,3-dimethoxypropoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 166159464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).