(2R,3S,4S,5R)-N-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C22H24F5N3O4 — CID 170959240

IUPAC(2R,3S,4S,5R)-N-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(N)CO)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C22H24F5N3O4/c1-10-16(12-4-5-13(23)17(24)18(12)33-3)19(34-21(10,2)22(25,26)27)20(32)30-11-6-7-29-15(8-11)14(28)9-31/h4-8,10,14,16,19,31H,9,28H2,1-3H3,(H,29,30,32)/t10-,14?,16-,19+,21+/m0/s1
InChIKeyKJLDOFBBAHOCPB-GCMYTRPMSA-N
MW489.44 g/mol
LogP3.44
Rot. Bonds6

About (2R,3S,4S,5R)-N-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-N-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 170959240) has the molecular formula C22H24F5N3O4 and a molecular weight of 489.44 g/mol. Its IUPAC name is (2R,3S,4S,5R)-N-[2-(1-amino-2-hydroxyethyl)-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-(1-amino-2-hydroxyethyl)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID170959240
Molecular FormulaC22H24F5N3O4
Molecular Weight489.44 g/mol
Exact Mass489.17
IUPAC Name(2R,3S,4S,5R)-N-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(N)CO)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C22H24F5N3O4/c1-10-16(12-4-5-13(23)17(24)18(12)33-3)19(34-21(10,2)22(25,26)27)20(32)30-11-6-7-29-15(8-11)14(28)9-31/h4-8,10,14,16,19,31H,9,28H2,1-3H3,(H,29,30,32)/t10-,14?,16-,19+,21+/m0/s1
InChIKeyKJLDOFBBAHOCPB-GCMYTRPMSA-N
XLogP3.44
TPSA106.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5R)-N-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-N-[2-(1-amino-2-hydroxyethyl)-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-(1-amino-2-hydroxyethyl)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 170959240) is (2R,3S,4S,5R)-N-[2-(1-amino-2-hydroxyethyl)-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-(1-amino-2-hydroxyethyl)-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-(1-amino-2-hydroxyethyl)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(N)CO)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of (2R,3S,4S,5R)-N-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is KJLDOFBBAHOCPB-GCMYTRPMSA-N. The full InChI is InChI=1S/C22H24F5N3O4/c1-10-16(12-4-5-13(23)17(24)18(12)33-3)19(34-21(10,2)22(25,26)27)20(32)30-11-6-7-29-15(8-11)14(28)9-31/h4-8,10,14,16,19,31H,9,28H2,1-3H3,(H,29,30,32)/t10-,14?,16-,19+,21+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-N-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-N-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 489.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-N-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 170959240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).