(2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide

C22H24F5N3O4 — CID 156545939

IUPAC(2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCC[C@H]1[C@@H](c2ccc(F)c(F)c2OC)[C@H](C(=O)Nc2ccnc(C(N)O)c2)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C22H24F5N3O4/c1-4-12-15(11-5-6-13(23)16(24)17(11)33-3)18(34-21(12,2)22(25,26)27)20(32)30-10-7-8-29-14(9-10)19(28)31/h5-9,12,15,18-19,31H,4,28H2,1-3H3,(H,29,30,32)/t12-,15+,18+,19?,21+/m0/s1
InChIKeyJRYKWAAQONQOLV-ZIBKOOJSSA-N
MW489.44 g/mol
LogP3.79
Rot. Bonds6

About (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 156545939) has the molecular formula C22H24F5N3O4 and a molecular weight of 489.44 g/mol. Its IUPAC name is (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID156545939
Molecular FormulaC22H24F5N3O4
Molecular Weight489.44 g/mol
Exact Mass489.17
IUPAC Name(2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCC[C@H]1[C@@H](c2ccc(F)c(F)c2OC)[C@H](C(=O)Nc2ccnc(C(N)O)c2)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C22H24F5N3O4/c1-4-12-15(11-5-6-13(23)16(24)17(11)33-3)18(34-21(12,2)22(25,26)27)20(32)30-10-7-8-29-14(9-10)19(28)31/h5-9,12,15,18-19,31H,4,28H2,1-3H3,(H,29,30,32)/t12-,15+,18+,19?,21+/m0/s1
InChIKeyJRYKWAAQONQOLV-ZIBKOOJSSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-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-[amino(hydroxy)methyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 156545939) is (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide is CC[C@H]1[C@@H](c2ccc(F)c(F)c2OC)[C@H](C(=O)Nc2ccnc(C(N)O)c2)O[C@@]1(C)C(F)(F)F.
What is the InChIKey of (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is JRYKWAAQONQOLV-ZIBKOOJSSA-N. The full InChI is InChI=1S/C22H24F5N3O4/c1-4-12-15(11-5-6-13(23)16(24)17(11)33-3)18(34-21(12,2)22(25,26)27)20(32)30-10-7-8-29-14(9-10)19(28)31/h5-9,12,15,18-19,31H,4,28H2,1-3H3,(H,29,30,32)/t12-,15+,18+,19?,21+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-N-[2-[amino(hydroxy)methyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 489.44 g/mol, XLogP of 3.79, 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-[amino(hydroxy)methyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4-ethyl-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 156545939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).