6-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-4-carboxamide

C20H19F5N4O4 — CID 169046801

IUPAC6-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-4-carboxamide
SMILESCOc1c([C@@H]2[C@H](C(=O)Nc3cc(C(N)=O)ncn3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C20H19F5N4O4/c1-8-13(9-4-5-10(21)14(22)15(9)32-3)16(33-19(8,2)20(23,24)25)18(31)29-12-6-11(17(26)30)27-7-28-12/h4-8,13,16H,1-3H3,(H2,26,30)(H,27,28,29,31)/t8-,13+,16+,19+/m0/s1
InChIKeyJAGPCHYUXAGVBC-KIIRCPFOSA-N
MW474.39 g/mol
LogP2.94
Rot. Bonds5

About 6-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-4-carboxamide

6-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-4-carboxamide (PubChem CID 169046801) has the molecular formula C20H19F5N4O4 and a molecular weight of 474.39 g/mol. Its IUPAC name is 6-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-4-carboxamide
PubChem CID169046801
Molecular FormulaC20H19F5N4O4
Molecular Weight474.39 g/mol
Exact Mass474.13
IUPAC Name6-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-4-carboxamide
SMILESCOc1c([C@@H]2[C@H](C(=O)Nc3cc(C(N)=O)ncn3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C20H19F5N4O4/c1-8-13(9-4-5-10(21)14(22)15(9)32-3)16(33-19(8,2)20(23,24)25)18(31)29-12-6-11(17(26)30)27-7-28-12/h4-8,13,16H,1-3H3,(H2,26,30)(H,27,28,29,31)/t8-,13+,16+,19+/m0/s1
InChIKeyJAGPCHYUXAGVBC-KIIRCPFOSA-N
XLogP2.94
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-4-carboxamide (CID 169046801) is 6-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-4-carboxamide is COc1c([C@@H]2[C@H](C(=O)Nc3cc(C(N)=O)ncn3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of 6-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-4-carboxamide?
The InChIKey is JAGPCHYUXAGVBC-KIIRCPFOSA-N. The full InChI is InChI=1S/C20H19F5N4O4/c1-8-13(9-4-5-10(21)14(22)15(9)32-3)16(33-19(8,2)20(23,24)25)18(31)29-12-6-11(17(26)30)27-7-28-12/h4-8,13,16H,1-3H3,(H2,26,30)(H,27,28,29,31)/t8-,13+,16+,19+/m0/s1.
What are the key properties of 6-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-4-carboxamide?
6-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-4-carboxamide has a molecular weight of 474.39 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 169046801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).