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

C25H24F7N3O5 — CID 166159321

IUPAC4-[[(2R,3S,4S,5R)-3-[5-(3,3-difluorocyclobutyl)oxy-3,4-difluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)cc(OC2CC(F)(F)C2)c(F)c1F
InChIInChI=1S/C25H24F7N3O5/c1-10-16(13-7-15(17(26)18(27)19(13)38-3)39-12-8-24(28,29)9-12)20(40-23(10,2)25(30,31)32)22(37)35-11-4-5-34-14(6-11)21(33)36/h4-7,10,12,16,20H,8-9H2,1-3H3,(H2,33,36)(H,34,35,37)/t10-,16-,20+,23+/m0/s1
InChIKeyCKLKJYAIEONTNC-LTCKBHMDSA-N
MW579.47 g/mol
LogP4.72
Rot. Bonds7

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

4-[[(2R,3S,4S,5R)-3-[5-(3,3-difluorocyclobutyl)oxy-3,4-difluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 166159321) has the molecular formula C25H24F7N3O5 and a molecular weight of 579.47 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5R)-3-[5-(3,3-difluorocyclobutyl)oxy-3,4-difluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(2R,3S,4S,5R)-3-[5-(3,3-difluorocyclobutyl)oxy-3,4-difluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
PubChem CID166159321
Molecular FormulaC25H24F7N3O5
Molecular Weight579.47 g/mol
Exact Mass579.16
IUPAC Name4-[[(2R,3S,4S,5R)-3-[5-(3,3-difluorocyclobutyl)oxy-3,4-difluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)cc(OC2CC(F)(F)C2)c(F)c1F
InChIInChI=1S/C25H24F7N3O5/c1-10-16(13-7-15(17(26)18(27)19(13)38-3)39-12-8-24(28,29)9-12)20(40-23(10,2)25(30,31)32)22(37)35-11-4-5-34-14(6-11)21(33)36/h4-7,10,12,16,20H,8-9H2,1-3H3,(H2,33,36)(H,34,35,37)/t10-,16-,20+,23+/m0/s1
InChIKeyCKLKJYAIEONTNC-LTCKBHMDSA-N
XLogP4.72
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.47
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S,5R)-3-[5-(3,3-difluorocyclobutyl)oxy-3,4-difluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[(2R,3S,4S,5R)-3-[5-(3,3-difluorocyclobutyl)oxy-3,4-difluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 166159321) is 4-[[(2R,3S,4S,5R)-3-[5-(3,3-difluorocyclobutyl)oxy-3,4-difluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[(2R,3S,4S,5R)-3-[5-(3,3-difluorocyclobutyl)oxy-3,4-difluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[(2R,3S,4S,5R)-3-[5-(3,3-difluorocyclobutyl)oxy-3,4-difluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)cc(OC2CC(F)(F)C2)c(F)c1F.
What is the InChIKey of 4-[[(2R,3S,4S,5R)-3-[5-(3,3-difluorocyclobutyl)oxy-3,4-difluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is CKLKJYAIEONTNC-LTCKBHMDSA-N. The full InChI is InChI=1S/C25H24F7N3O5/c1-10-16(13-7-15(17(26)18(27)19(13)38-3)39-12-8-24(28,29)9-12)20(40-23(10,2)25(30,31)32)22(37)35-11-4-5-34-14(6-11)21(33)36/h4-7,10,12,16,20H,8-9H2,1-3H3,(H2,33,36)(H,34,35,37)/t10-,16-,20+,23+/m0/s1.
What are the key properties of 4-[[(2R,3S,4S,5R)-3-[5-(3,3-difluorocyclobutyl)oxy-3,4-difluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
4-[[(2R,3S,4S,5R)-3-[5-(3,3-difluorocyclobutyl)oxy-3,4-difluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 579.47 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4S,5R)-3-[5-(3,3-difluorocyclobutyl)oxy-3,4-difluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 166159321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).