4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-imidazol-1-ylethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

C25H24F5N5O4 — CID 166159583

IUPAC4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-imidazol-1-ylethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESC[C@H]1[C@@H](c2ccc(F)c(F)c2OCCn2ccnc2)[C@H](C(=O)Nc2ccnc(C(N)=O)c2)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C25H24F5N5O4/c1-13-18(15-3-4-16(26)19(27)20(15)38-10-9-35-8-7-32-12-35)21(39-24(13,2)25(28,29)30)23(37)34-14-5-6-33-17(11-14)22(31)36/h3-8,11-13,18,21H,9-10H2,1-2H3,(H2,31,36)(H,33,34,37)/t13-,18-,21+,24+/m0/s1
InChIKeyCZATYSWWKGZLKJ-HTKNNQJKSA-N
MW553.49 g/mol
LogP3.81
Rot. Bonds8

About 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-imidazol-1-ylethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-imidazol-1-ylethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 166159583) has the molecular formula C25H24F5N5O4 and a molecular weight of 553.49 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-imidazol-1-ylethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-imidazol-1-ylethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
PubChem CID166159583
Molecular FormulaC25H24F5N5O4
Molecular Weight553.49 g/mol
Exact Mass553.17
IUPAC Name4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-imidazol-1-ylethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESC[C@H]1[C@@H](c2ccc(F)c(F)c2OCCn2ccnc2)[C@H](C(=O)Nc2ccnc(C(N)=O)c2)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C25H24F5N5O4/c1-13-18(15-3-4-16(26)19(27)20(15)38-10-9-35-8-7-32-12-35)21(39-24(13,2)25(28,29)30)23(37)34-14-5-6-33-17(11-14)22(31)36/h3-8,11-13,18,21H,9-10H2,1-2H3,(H2,31,36)(H,33,34,37)/t13-,18-,21+,24+/m0/s1
InChIKeyCZATYSWWKGZLKJ-HTKNNQJKSA-N
XLogP3.81
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-imidazol-1-ylethoxy)phenyl]-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-[3,4-difluoro-2-(2-imidazol-1-ylethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-imidazol-1-ylethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 166159583) is 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-imidazol-1-ylethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-imidazol-1-ylethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-imidazol-1-ylethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is C[C@H]1[C@@H](c2ccc(F)c(F)c2OCCn2ccnc2)[C@H](C(=O)Nc2ccnc(C(N)=O)c2)O[C@@]1(C)C(F)(F)F.
What is the InChIKey of 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-imidazol-1-ylethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is CZATYSWWKGZLKJ-HTKNNQJKSA-N. The full InChI is InChI=1S/C25H24F5N5O4/c1-13-18(15-3-4-16(26)19(27)20(15)38-10-9-35-8-7-32-12-35)21(39-24(13,2)25(28,29)30)23(37)34-14-5-6-33-17(11-14)22(31)36/h3-8,11-13,18,21H,9-10H2,1-2H3,(H2,31,36)(H,33,34,37)/t13-,18-,21+,24+/m0/s1.
What are the key properties of 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-imidazol-1-ylethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-imidazol-1-ylethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 553.49 g/mol, XLogP of 3.81, 8 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-[3,4-difluoro-2-(2-imidazol-1-ylethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 166159583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).