(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(N'-methylcarbamimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide

C22H23F5N4O3 — CID 170959231

IUPAC(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(N'-methylcarbamimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESC/N=C(\N)c1cc(NC(=O)[C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)ccn1
InChIInChI=1S/C22H23F5N4O3/c1-10-15(12-5-6-13(23)16(24)17(12)33-4)18(34-21(10,2)22(25,26)27)20(32)31-11-7-8-30-14(9-11)19(28)29-3/h5-10,15,18H,1-4H3,(H2,28,29)(H,30,31,32)/t10-,15-,18+,21+/m0/s1
InChIKeyJYKXZXNGKWAKRN-TZDAZOALSA-N
MW486.44 g/mol
LogP3.78
Rot. Bonds5

About (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(N'-methylcarbamimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(N'-methylcarbamimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 170959231) has the molecular formula C22H23F5N4O3 and a molecular weight of 486.44 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(N'-methylcarbamimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(N'-methylcarbamimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID170959231
Molecular FormulaC22H23F5N4O3
Molecular Weight486.44 g/mol
Exact Mass486.17
IUPAC Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(N'-methylcarbamimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESC/N=C(\N)c1cc(NC(=O)[C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)ccn1
InChIInChI=1S/C22H23F5N4O3/c1-10-15(12-5-6-13(23)16(24)17(12)33-4)18(34-21(10,2)22(25,26)27)20(32)31-11-7-8-30-14(9-11)19(28)29-3/h5-10,15,18H,1-4H3,(H2,28,29)(H,30,31,32)/t10-,15-,18+,21+/m0/s1
InChIKeyJYKXZXNGKWAKRN-TZDAZOALSA-N
XLogP3.78
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(N'-methylcarbamimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(N'-methylcarbamimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide (CID 170959231) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(N'-methylcarbamimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(N'-methylcarbamimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(N'-methylcarbamimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is C/N=C(\N)c1cc(NC(=O)[C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OC)ccn1.
What is the InChIKey of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(N'-methylcarbamimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is JYKXZXNGKWAKRN-TZDAZOALSA-N. The full InChI is InChI=1S/C22H23F5N4O3/c1-10-15(12-5-6-13(23)16(24)17(12)33-4)18(34-21(10,2)22(25,26)27)20(32)31-11-7-8-30-14(9-11)19(28)29-3/h5-10,15,18H,1-4H3,(H2,28,29)(H,30,31,32)/t10-,15-,18+,21+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(N'-methylcarbamimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(N'-methylcarbamimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 486.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-(N'-methylcarbamimidoyl)-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 170959231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).