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

C25H23F5N4O4 — CID 167221137

IUPAC4-[[(2R,3S,4S,5R)-3-[2-(3-cyanocyclobutyl)oxy-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESC[C@H]1[C@@H](c2ccc(F)c(F)c2OC2CC(C#N)C2)[C@H](C(=O)Nc2ccnc(C(N)=O)c2)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C25H23F5N4O4/c1-11-18(15-3-4-16(26)19(27)20(15)37-14-7-12(8-14)10-31)21(38-24(11,2)25(28,29)30)23(36)34-13-5-6-33-17(9-13)22(32)35/h3-6,9,11-12,14,18,21H,7-8H2,1-2H3,(H2,32,35)(H,33,34,36)/t11-,12?,14?,18-,21+,24+/m0/s1
InChIKeyWNSSJHFQPCRJQT-IQJAAMLWSA-N
MW538.47 g/mol
LogP4.22
Rot. Bonds6

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

4-[[(2R,3S,4S,5R)-3-[2-(3-cyanocyclobutyl)oxy-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 167221137) has the molecular formula C25H23F5N4O4 and a molecular weight of 538.47 g/mol. Its IUPAC name is 4-[[(2R,3S,4S,5R)-3-[2-(3-cyanocyclobutyl)oxy-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(2R,3S,4S,5R)-3-[2-(3-cyanocyclobutyl)oxy-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
PubChem CID167221137
Molecular FormulaC25H23F5N4O4
Molecular Weight538.47 g/mol
Exact Mass538.16
IUPAC Name4-[[(2R,3S,4S,5R)-3-[2-(3-cyanocyclobutyl)oxy-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESC[C@H]1[C@@H](c2ccc(F)c(F)c2OC2CC(C#N)C2)[C@H](C(=O)Nc2ccnc(C(N)=O)c2)O[C@@]1(C)C(F)(F)F
InChIInChI=1S/C25H23F5N4O4/c1-11-18(15-3-4-16(26)19(27)20(15)37-14-7-12(8-14)10-31)21(38-24(11,2)25(28,29)30)23(36)34-13-5-6-33-17(9-13)22(32)35/h3-6,9,11-12,14,18,21H,7-8H2,1-2H3,(H2,32,35)(H,33,34,36)/t11-,12?,14?,18-,21+,24+/m0/s1
InChIKeyWNSSJHFQPCRJQT-IQJAAMLWSA-N
XLogP4.22
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(2R,3S,4S,5R)-3-[2-(3-cyanocyclobutyl)oxy-3,4-difluorophenyl]-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-[2-(3-cyanocyclobutyl)oxy-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[(2R,3S,4S,5R)-3-[2-(3-cyanocyclobutyl)oxy-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 167221137) is 4-[[(2R,3S,4S,5R)-3-[2-(3-cyanocyclobutyl)oxy-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[(2R,3S,4S,5R)-3-[2-(3-cyanocyclobutyl)oxy-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[(2R,3S,4S,5R)-3-[2-(3-cyanocyclobutyl)oxy-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is C[C@H]1[C@@H](c2ccc(F)c(F)c2OC2CC(C#N)C2)[C@H](C(=O)Nc2ccnc(C(N)=O)c2)O[C@@]1(C)C(F)(F)F.
What is the InChIKey of 4-[[(2R,3S,4S,5R)-3-[2-(3-cyanocyclobutyl)oxy-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is WNSSJHFQPCRJQT-IQJAAMLWSA-N. The full InChI is InChI=1S/C25H23F5N4O4/c1-11-18(15-3-4-16(26)19(27)20(15)37-14-7-12(8-14)10-31)21(38-24(11,2)25(28,29)30)23(36)34-13-5-6-33-17(9-13)22(32)35/h3-6,9,11-12,14,18,21H,7-8H2,1-2H3,(H2,32,35)(H,33,34,36)/t11-,12?,14?,18-,21+,24+/m0/s1.
What are the key properties of 4-[[(2R,3S,4S,5R)-3-[2-(3-cyanocyclobutyl)oxy-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
4-[[(2R,3S,4S,5R)-3-[2-(3-cyanocyclobutyl)oxy-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 538.47 g/mol, XLogP of 4.22, 6 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-[2-(3-cyanocyclobutyl)oxy-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 167221137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).