(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

C27H31F5N4O4 — CID 166159873

IUPAC(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(=O)N4CCN(C)[C@H](C)C4)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C27H31F5N4O4/c1-14-13-36(11-10-35(14)4)25(38)19-12-16(8-9-33-19)34-24(37)23-20(15(2)26(3,40-23)27(30,31)32)17-6-7-18(28)21(29)22(17)39-5/h6-9,12,14-15,20,23H,10-11,13H2,1-5H3,(H,33,34,37)/t14-,15+,20+,23-,26-/m1/s1
InChIKeyULIFZNCVOHGCDH-BCNYLCRCSA-N
MW570.56 g/mol
LogP4.22
Rot. Bonds5

About (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166159873) has the molecular formula C27H31F5N4O4 and a molecular weight of 570.56 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166159873
Molecular FormulaC27H31F5N4O4
Molecular Weight570.56 g/mol
Exact Mass570.23
IUPAC Name(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(=O)N4CCN(C)[C@H](C)C4)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C27H31F5N4O4/c1-14-13-36(11-10-35(14)4)25(38)19-12-16(8-9-33-19)34-24(37)23-20(15(2)26(3,40-23)27(30,31)32)17-6-7-18(28)21(29)22(17)39-5/h6-9,12,14-15,20,23H,10-11,13H2,1-5H3,(H,33,34,37)/t14-,15+,20+,23-,26-/m1/s1
InChIKeyULIFZNCVOHGCDH-BCNYLCRCSA-N
XLogP4.22
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.56
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Related Compounds

(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(4R)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166159443
(2S,3S,4S,5R)-N-(2-acetyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 170407687
4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 167221197
(2S,3R,4R,5S)-N-(2-amino-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 176882162
4-[[(2R,3R,4S,5R)-3-[3,4-difluoro-2-(trideuteriomethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 156535781
4-[[(2R,3S,4R,5S)-3-[3,4-difluoro-2-(trideuteriomethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046716
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[2-[(3R)-4-methylmorpholin-3-yl]-4-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211854
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-[[(2S,3S,4R,5R)-3-(5-deuterio-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169047029
(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160828
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-(2-hydroxy-3-methyl-2H-imidazol-1-yl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 176860319
4-[[(2R,3S,4S,5R)-3-(2-cyclobutyloxy-3,4-difluorophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylic acid
CID 177357772

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166159873) is (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3ccnc(C(=O)N4CCN(C)[C@H](C)C4)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is ULIFZNCVOHGCDH-BCNYLCRCSA-N. The full InChI is InChI=1S/C27H31F5N4O4/c1-14-13-36(11-10-35(14)4)25(38)19-12-16(8-9-33-19)34-24(37)23-20(15(2)26(3,40-23)27(30,31)32)17-6-7-18(28)21(29)22(17)39-5/h6-9,12,14-15,20,23H,10-11,13H2,1-5H3,(H,33,34,37)/t14-,15+,20+,23-,26-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide?
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 570.56 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-[(3R)-3,4-dimethylpiperazine-1-carbonyl]-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166159873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).