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

C21H18F7N3O4 — CID 166161174

IUPAC5-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESC[C@@H]1[C@H](c2ccc(F)c(F)c2OC(F)F)[C@@H](C(=O)Nc2ccc(C(N)=O)nc2)O[C@]1(C)C(F)(F)F
InChIInChI=1S/C21H18F7N3O4/c1-8-13(10-4-5-11(22)14(23)15(10)34-19(24)25)16(35-20(8,2)21(26,27)28)18(33)31-9-3-6-12(17(29)32)30-7-9/h3-8,13,16,19H,1-2H3,(H2,29,32)(H,31,33)/t8-,13-,16+,20+/m1/s1
InChIKeyDIMQUXCHTNTDLU-VMCJJVEWSA-N
MW509.38 g/mol
LogP4.14
Rot. Bonds6

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

5-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 166161174) has the molecular formula C21H18F7N3O4 and a molecular weight of 509.38 g/mol. Its IUPAC name is 5-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
PubChem CID166161174
Molecular FormulaC21H18F7N3O4
Molecular Weight509.38 g/mol
Exact Mass509.12
IUPAC Name5-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESC[C@@H]1[C@H](c2ccc(F)c(F)c2OC(F)F)[C@@H](C(=O)Nc2ccc(C(N)=O)nc2)O[C@]1(C)C(F)(F)F
InChIInChI=1S/C21H18F7N3O4/c1-8-13(10-4-5-11(22)14(23)15(10)34-19(24)25)16(35-20(8,2)21(26,27)28)18(33)31-9-3-6-12(17(29)32)30-7-9/h3-8,13,16,19H,1-2H3,(H2,29,32)(H,31,33)/t8-,13-,16+,20+/m1/s1
InChIKeyDIMQUXCHTNTDLU-VMCJJVEWSA-N
XLogP4.14
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.38
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 5-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 166161174) is 5-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 5-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is C[C@@H]1[C@H](c2ccc(F)c(F)c2OC(F)F)[C@@H](C(=O)Nc2ccc(C(N)=O)nc2)O[C@]1(C)C(F)(F)F.
What is the InChIKey of 5-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is DIMQUXCHTNTDLU-VMCJJVEWSA-N. The full InChI is InChI=1S/C21H18F7N3O4/c1-8-13(10-4-5-11(22)14(23)15(10)34-19(24)25)16(35-20(8,2)21(26,27)28)18(33)31-9-3-6-12(17(29)32)30-7-9/h3-8,13,16,19H,1-2H3,(H2,29,32)(H,31,33)/t8-,13-,16+,20+/m1/s1.
What are the key properties of 5-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
5-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 509.38 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3R,4R,5S)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 166161174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).