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

C25H25F6N3O5 — CID 166159907

IUPAC4-[[(2R,3S,4S,5R)-3-[4-(3,3-difluorocyclobutyl)oxy-3-fluoro-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)ccc(OC2CC(F)(F)C2)c1F
InChIInChI=1S/C25H25F6N3O5/c1-11-17(14-4-5-16(18(26)19(14)37-3)38-13-9-24(27,28)10-13)20(39-23(11,2)25(29,30)31)22(36)34-12-6-7-33-15(8-12)21(32)35/h4-8,11,13,17,20H,9-10H2,1-3H3,(H2,32,35)(H,33,34,36)/t11-,17-,20+,23+/m0/s1
InChIKeyFMRGONOYBFRGLY-LBOCZGAHSA-N
MW561.48 g/mol
LogP4.58
Rot. Bonds7

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

4-[[(2R,3S,4S,5R)-3-[4-(3,3-difluorocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 166159907) has the molecular formula C25H25F6N3O5 and a molecular weight of 561.48 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5R)-3-[4-(3,3-difluorocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(2R,3S,4S,5R)-3-[4-(3,3-difluorocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
PubChem CID166159907
Molecular FormulaC25H25F6N3O5
Molecular Weight561.48 g/mol
Exact Mass561.17
IUPAC Name4-[[(2R,3S,4S,5R)-3-[4-(3,3-difluorocyclobutyl)oxy-3-fluoro-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)ccc(OC2CC(F)(F)C2)c1F
InChIInChI=1S/C25H25F6N3O5/c1-11-17(14-4-5-16(18(26)19(14)37-3)38-13-9-24(27,28)10-13)20(39-23(11,2)25(29,30)31)22(36)34-12-6-7-33-15(8-12)21(32)35/h4-8,11,13,17,20H,9-10H2,1-3H3,(H2,32,35)(H,33,34,36)/t11-,17-,20+,23+/m0/s1
InChIKeyFMRGONOYBFRGLY-LBOCZGAHSA-N
XLogP4.58
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.48
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4S,5R)-3-[4-(3,3-difluorocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[(2R,3S,4S,5R)-3-[4-(3,3-difluorocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 166159907) is 4-[[(2R,3S,4S,5R)-3-[4-(3,3-difluorocyclobutyl)oxy-3-fluoro-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-[4-(3,3-difluorocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[(2R,3S,4S,5R)-3-[4-(3,3-difluorocyclobutyl)oxy-3-fluoro-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)ccc(OC2CC(F)(F)C2)c1F.
What is the InChIKey of 4-[[(2R,3S,4S,5R)-3-[4-(3,3-difluorocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is FMRGONOYBFRGLY-LBOCZGAHSA-N. The full InChI is InChI=1S/C25H25F6N3O5/c1-11-17(14-4-5-16(18(26)19(14)37-3)38-13-9-24(27,28)10-13)20(39-23(11,2)25(29,30)31)22(36)34-12-6-7-33-15(8-12)21(32)35/h4-8,11,13,17,20H,9-10H2,1-3H3,(H2,32,35)(H,33,34,36)/t11-,17-,20+,23+/m0/s1.
What are the key properties of 4-[[(2R,3S,4S,5R)-3-[4-(3,3-difluorocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
4-[[(2R,3S,4S,5R)-3-[4-(3,3-difluorocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 561.48 g/mol, XLogP of 4.58, 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-[4-(3,3-difluorocyclobutyl)oxy-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 166159907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).