(2R,5S)-4-(3,4-difluoro-2-methoxyphenyl)-2,3,5-trimethyl-2-(trifluoromethyl)oxolane;4-formamido-6-(3-hydroxypyrrolidin-1-yl)pyridine-2-carboxamide

C26H31F5N4O5 — CID 177218225

IUPAC(2R,5S)-4-(3,4-difluoro-2-methoxyphenyl)-2,3,5-trimethyl-2-(trifluoromethyl)oxolane;4-formamido-6-(3-hydroxypyrrolidin-1-yl)pyridine-2-carboxamide
SMILESCOc1c(C2C(C)[C@](C)(C(F)(F)F)O[C@H]2C)ccc(F)c1F.NC(=O)c1cc(NC=O)cc(N2CCC(O)C2)n1
InChIInChI=1S/C15H17F5O2.C11H14N4O3/c1-7-11(8(2)22-14(7,3)15(18,19)20)9-5-6-10(16)12(17)13(9)21-4;12-11(18)9-3-7(13-6-16)4-10(14-9)15-2-1-8(17)5-15/h5-8,11H,1-4H3;3-4,6,8,17H,1-2,5H2,(H2,12,18)(H,13,14,16)/t7?,8-,11?,14+;/m0./s1
InChIKeyZFXLININCCYVTL-WFWBVZQVSA-N
MW574.55 g/mol
LogP3.75
Rot. Bonds6

About (2R,5S)-4-(3,4-difluoro-2-methoxyphenyl)-2,3,5-trimethyl-2-(trifluoromethyl)oxolane;4-formamido-6-(3-hydroxypyrrolidin-1-yl)pyridine-2-carboxamide

(2R,5S)-4-(3,4-difluoro-2-methoxyphenyl)-2,3,5-trimethyl-2-(trifluoromethyl)oxolane;4-formamido-6-(3-hydroxypyrrolidin-1-yl)pyridine-2-carboxamide (PubChem CID 177218225) has the molecular formula C26H31F5N4O5 and a molecular weight of 574.55 g/mol. Its IUPAC name is (2R,5S)-4-(3,4-difluoro-2-methoxyphenyl)-2,3,5-trimethyl-2-(trifluoromethyl)oxolane;4-formamido-6-(3-hydroxypyrrolidin-1-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name(2R,5S)-4-(3,4-difluoro-2-methoxyphenyl)-2,3,5-trimethyl-2-(trifluoromethyl)oxolane;4-formamido-6-(3-hydroxypyrrolidin-1-yl)pyridine-2-carboxamide
PubChem CID177218225
Molecular FormulaC26H31F5N4O5
Molecular Weight574.55 g/mol
Exact Mass574.22
IUPAC Name(2R,5S)-4-(3,4-difluoro-2-methoxyphenyl)-2,3,5-trimethyl-2-(trifluoromethyl)oxolane;4-formamido-6-(3-hydroxypyrrolidin-1-yl)pyridine-2-carboxamide
SMILESCOc1c(C2C(C)[C@](C)(C(F)(F)F)O[C@H]2C)ccc(F)c1F.NC(=O)c1cc(NC=O)cc(N2CCC(O)C2)n1
InChIInChI=1S/C15H17F5O2.C11H14N4O3/c1-7-11(8(2)22-14(7,3)15(18,19)20)9-5-6-10(16)12(17)13(9)21-4;12-11(18)9-3-7(13-6-16)4-10(14-9)15-2-1-8(17)5-15/h5-8,11H,1-4H3;3-4,6,8,17H,1-2,5H2,(H2,12,18)(H,13,14,16)/t7?,8-,11?,14+;/m0./s1
InChIKeyZFXLININCCYVTL-WFWBVZQVSA-N
XLogP3.75
TPSA127.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.55
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-(3,4-difluoro-2-methoxyphenyl)-2,3,5-trimethyl-2-(trifluoromethyl)oxolane;4-formamido-6-(3-hydroxypyrrolidin-1-yl)pyridine-2-carboxamide?
The IUPAC name of (2R,5S)-4-(3,4-difluoro-2-methoxyphenyl)-2,3,5-trimethyl-2-(trifluoromethyl)oxolane;4-formamido-6-(3-hydroxypyrrolidin-1-yl)pyridine-2-carboxamide (CID 177218225) is (2R,5S)-4-(3,4-difluoro-2-methoxyphenyl)-2,3,5-trimethyl-2-(trifluoromethyl)oxolane;4-formamido-6-(3-hydroxypyrrolidin-1-yl)pyridine-2-carboxamide.
What is the SMILES notation for (2R,5S)-4-(3,4-difluoro-2-methoxyphenyl)-2,3,5-trimethyl-2-(trifluoromethyl)oxolane;4-formamido-6-(3-hydroxypyrrolidin-1-yl)pyridine-2-carboxamide?
The canonical SMILES for (2R,5S)-4-(3,4-difluoro-2-methoxyphenyl)-2,3,5-trimethyl-2-(trifluoromethyl)oxolane;4-formamido-6-(3-hydroxypyrrolidin-1-yl)pyridine-2-carboxamide is COc1c(C2C(C)[C@](C)(C(F)(F)F)O[C@H]2C)ccc(F)c1F.NC(=O)c1cc(NC=O)cc(N2CCC(O)C2)n1.
What is the InChIKey of (2R,5S)-4-(3,4-difluoro-2-methoxyphenyl)-2,3,5-trimethyl-2-(trifluoromethyl)oxolane;4-formamido-6-(3-hydroxypyrrolidin-1-yl)pyridine-2-carboxamide?
The InChIKey is ZFXLININCCYVTL-WFWBVZQVSA-N. The full InChI is InChI=1S/C15H17F5O2.C11H14N4O3/c1-7-11(8(2)22-14(7,3)15(18,19)20)9-5-6-10(16)12(17)13(9)21-4;12-11(18)9-3-7(13-6-16)4-10(14-9)15-2-1-8(17)5-15/h5-8,11H,1-4H3;3-4,6,8,17H,1-2,5H2,(H2,12,18)(H,13,14,16)/t7?,8-,11?,14+;/m0./s1.
What are the key properties of (2R,5S)-4-(3,4-difluoro-2-methoxyphenyl)-2,3,5-trimethyl-2-(trifluoromethyl)oxolane;4-formamido-6-(3-hydroxypyrrolidin-1-yl)pyridine-2-carboxamide?
(2R,5S)-4-(3,4-difluoro-2-methoxyphenyl)-2,3,5-trimethyl-2-(trifluoromethyl)oxolane;4-formamido-6-(3-hydroxypyrrolidin-1-yl)pyridine-2-carboxamide has a molecular weight of 574.55 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-(3,4-difluoro-2-methoxyphenyl)-2,3,5-trimethyl-2-(trifluoromethyl)oxolane;4-formamido-6-(3-hydroxypyrrolidin-1-yl)pyridine-2-carboxamide is sourced from PubChem (CID 177218225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).