methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate

C29H32F5N3O6 — CID 166159720

IUPACmethyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OCCN2CC3(COC3)C2)c(C)cn1
InChIInChI=1S/C29H32F5N3O6/c1-15-10-35-20(26(39)40-4)9-19(15)36-25(38)24-21(16(2)27(3,43-24)29(32,33)34)17-5-6-18(30)22(31)23(17)42-8-7-37-11-28(12-37)13-41-14-28/h5-6,9-10,16,21,24H,7-8,11-14H2,1-4H3,(H,35,36,38)/t16-,21-,24+,27+/m0/s1
InChIKeyWUOOONGDBUDNTJ-ZCXAEAPISA-N
MW613.58 g/mol
LogP4.24
Rot. Bonds8

About methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate

methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate (PubChem CID 166159720) has the molecular formula C29H32F5N3O6 and a molecular weight of 613.58 g/mol. Its IUPAC name is methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate
PubChem CID166159720
Molecular FormulaC29H32F5N3O6
Molecular Weight613.58 g/mol
Exact Mass613.22
IUPAC Namemethyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OCCN2CC3(COC3)C2)c(C)cn1
InChIInChI=1S/C29H32F5N3O6/c1-15-10-35-20(26(39)40-4)9-19(15)36-25(38)24-21(16(2)27(3,43-24)29(32,33)34)17-5-6-18(30)22(31)23(17)42-8-7-37-11-28(12-37)13-41-14-28/h5-6,9-10,16,21,24H,7-8,11-14H2,1-4H3,(H,35,36,38)/t16-,21-,24+,27+/m0/s1
InChIKeyWUOOONGDBUDNTJ-ZCXAEAPISA-N
XLogP4.24
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.58
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate with MolForge

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Related Compounds

methyl 4-[[(4S,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate
CID 156545982
4-[[(2R,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxamide
CID 169046646
methyl 5-amino-4-[[(2R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate
CID 176860312
methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-methoxyethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate
CID 166159512
4-[[(2R,3R,4R,5R)-3-[2-(difluoromethoxy)-3,4-difluorophenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxamide
CID 169047081
(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160391
(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166161102
(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-hydroxyethoxy)phenyl]-4,5-dimethyl-N-(3-methyl-1,2-oxazol-4-yl)-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160183
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-(piperazine-1-carbonyl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166159829
4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[(3-fluoro-1-methylazetidin-3-yl)methoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 167221260
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-[(1R)-1-hydroxy-2-morpholin-4-ylethyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160956
(2R,3S,4S,5R)-3-[3,4-difluoro-2-(2-morpholin-4-ylethoxy)phenyl]-N-[6-[(1R)-1,2-dihydroxyethyl]-3-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160022

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate?
The IUPAC name of methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate (CID 166159720) is methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate is COC(=O)c1cc(NC(=O)[C@@H]2O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]2c2ccc(F)c(F)c2OCCN2CC3(COC3)C2)c(C)cn1.
What is the InChIKey of methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate?
The InChIKey is WUOOONGDBUDNTJ-ZCXAEAPISA-N. The full InChI is InChI=1S/C29H32F5N3O6/c1-15-10-35-20(26(39)40-4)9-19(15)36-25(38)24-21(16(2)27(3,43-24)29(32,33)34)17-5-6-18(30)22(31)23(17)42-8-7-37-11-28(12-37)13-41-14-28/h5-6,9-10,16,21,24H,7-8,11-14H2,1-4H3,(H,35,36,38)/t16-,21-,24+,27+/m0/s1.
What are the key properties of methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate?
methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate has a molecular weight of 613.58 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R,3S,4S,5R)-3-[3,4-difluoro-2-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-5-methylpyridine-2-carboxylate is sourced from PubChem (CID 166159720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).