(2R,3S,4S,5R)-N-(2-carbamimidoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C21H21F5N4O3 — CID 170959228

IUPAC(2R,3S,4S,5R)-N-(2-carbamimidoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILES[H]/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/C21H21F5N4O3/c1-9-14(11-4-5-12(22)15(23)16(11)32-3)17(33-20(9,2)21(24,25)26)19(31)30-10-6-7-29-13(8-10)18(27)28/h4-9,14,17H,1-3H3,(H3,27,28)(H,29,30,31)/t9-,14-,17+,20+/m0/s1
InChIKeyRNARJUMCHHJUMU-PAFIKIDNSA-N
MW472.41 g/mol
LogP3.73
Rot. Bonds5

About (2R,3S,4S,5R)-N-(2-carbamimidoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-N-(2-carbamimidoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 170959228) has the molecular formula C21H21F5N4O3 and a molecular weight of 472.41 g/mol. Its IUPAC name is (2R,3S,4S,5R)-N-(2-carbamimidoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-N-(2-carbamimidoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID170959228
Molecular FormulaC21H21F5N4O3
Molecular Weight472.41 g/mol
Exact Mass472.15
IUPAC Name(2R,3S,4S,5R)-N-(2-carbamimidoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILES[H]/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/C21H21F5N4O3/c1-9-14(11-4-5-12(22)15(23)16(11)32-3)17(33-20(9,2)21(24,25)26)19(31)30-10-6-7-29-13(8-10)18(27)28/h4-9,14,17H,1-3H3,(H3,27,28)(H,29,30,31)/t9-,14-,17+,20+/m0/s1
InChIKeyRNARJUMCHHJUMU-PAFIKIDNSA-N
XLogP3.73
TPSA110.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 53.73
H-Bond Donors ≤ 53
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)-N-(2-carbamimidoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-N-(2-carbamimidoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 170959228) is (2R,3S,4S,5R)-N-(2-carbamimidoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-N-(2-carbamimidoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-N-(2-carbamimidoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is [H]/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)-N-(2-carbamimidoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is RNARJUMCHHJUMU-PAFIKIDNSA-N. The full InChI is InChI=1S/C21H21F5N4O3/c1-9-14(11-4-5-12(22)15(23)16(11)32-3)17(33-20(9,2)21(24,25)26)19(31)30-10-6-7-29-13(8-10)18(27)28/h4-9,14,17H,1-3H3,(H3,27,28)(H,29,30,31)/t9-,14-,17+,20+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-N-(2-carbamimidoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-N-(2-carbamimidoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 472.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-N-(2-carbamimidoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 170959228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).