[2-fluoro-6-[[(2S,3S)-3-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]-methylamino]phenyl]carbamic acid

C21H20F4N4O5 — CID 170157318

IUPAC[2-fluoro-6-[[(2S,3S)-3-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]-methylamino]phenyl]carbamic acid
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)C[C@H](CO)[C@H]2C(=O)N(C)c2cccc(F)c2NC(=O)O)n1
InChIInChI=1S/C21H20F4N4O5/c1-10-6-12(21(23,24)25)8-15(26-10)29-16(31)7-11(9-30)18(29)19(32)28(2)14-5-3-4-13(22)17(14)27-20(33)34/h3-6,8,11,18,27,30H,7,9H2,1-2H3,(H,33,34)/t11-,18+/m1/s1
InChIKeyMHBRBNAOEVZXDX-ZMZPIMSZSA-N
MW484.41 g/mol
LogP3.01
Rot. Bonds5

About [2-fluoro-6-[[(2S,3S)-3-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]-methylamino]phenyl]carbamic acid

[2-fluoro-6-[[(2S,3S)-3-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]-methylamino]phenyl]carbamic acid (PubChem CID 170157318) has the molecular formula C21H20F4N4O5 and a molecular weight of 484.41 g/mol. Its IUPAC name is [2-fluoro-6-[[(2S,3S)-3-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]-methylamino]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-fluoro-6-[[(2S,3S)-3-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]-methylamino]phenyl]carbamic acid
PubChem CID170157318
Molecular FormulaC21H20F4N4O5
Molecular Weight484.41 g/mol
Exact Mass484.14
IUPAC Name[2-fluoro-6-[[(2S,3S)-3-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]-methylamino]phenyl]carbamic acid
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)C[C@H](CO)[C@H]2C(=O)N(C)c2cccc(F)c2NC(=O)O)n1
InChIInChI=1S/C21H20F4N4O5/c1-10-6-12(21(23,24)25)8-15(26-10)29-16(31)7-11(9-30)18(29)19(32)28(2)14-5-3-4-13(22)17(14)27-20(33)34/h3-6,8,11,18,27,30H,7,9H2,1-2H3,(H,33,34)/t11-,18+/m1/s1
InChIKeyMHBRBNAOEVZXDX-ZMZPIMSZSA-N
XLogP3.01
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.41
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluoro-3-methylphenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 176826412
(2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 170006074
(2S,3S,4S)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 170006017
N-methyl-N-(3-methylphenyl)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 156637482
tert-butyl 3-[4-[2-[2-fluoro-N-methyl-6-[methyl-[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]amino]anilino]ethyl]piperazin-1-yl]azetidine-1-carboxylate
CID 170257892
(4S)-N-(3-chloro-2,4-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
CID 169080945
N-(3-chloro-5-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 176826375
N-(3-chloro-4-fluorophenyl)-4-[(dimethylamino)methyl]-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 165157795
N-(3-chloro-2,4-difluorophenyl)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-(trideuteriomethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide
CID 165157825
(2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-4-hydroxy-3-methoxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxo-N-(trideuteriomethyl)pyrrolidine-2-carboxamide
CID 169178456
(4S)-1-[2-(4-acetylpiperazin-1-yl)ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
CID 165157834
1-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
CID 176826369

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-[[(2S,3S)-3-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]-methylamino]phenyl]carbamic acid?
The IUPAC name of [2-fluoro-6-[[(2S,3S)-3-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]-methylamino]phenyl]carbamic acid (CID 170157318) is [2-fluoro-6-[[(2S,3S)-3-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]-methylamino]phenyl]carbamic acid.
What is the SMILES notation for [2-fluoro-6-[[(2S,3S)-3-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]-methylamino]phenyl]carbamic acid?
The canonical SMILES for [2-fluoro-6-[[(2S,3S)-3-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]-methylamino]phenyl]carbamic acid is Cc1cc(C(F)(F)F)cc(N2C(=O)C[C@H](CO)[C@H]2C(=O)N(C)c2cccc(F)c2NC(=O)O)n1.
What is the InChIKey of [2-fluoro-6-[[(2S,3S)-3-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]-methylamino]phenyl]carbamic acid?
The InChIKey is MHBRBNAOEVZXDX-ZMZPIMSZSA-N. The full InChI is InChI=1S/C21H20F4N4O5/c1-10-6-12(21(23,24)25)8-15(26-10)29-16(31)7-11(9-30)18(29)19(32)28(2)14-5-3-4-13(22)17(14)27-20(33)34/h3-6,8,11,18,27,30H,7,9H2,1-2H3,(H,33,34)/t11-,18+/m1/s1.
What are the key properties of [2-fluoro-6-[[(2S,3S)-3-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]-methylamino]phenyl]carbamic acid?
[2-fluoro-6-[[(2S,3S)-3-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]-methylamino]phenyl]carbamic acid has a molecular weight of 484.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-6-[[(2S,3S)-3-(hydroxymethyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carbonyl]-methylamino]phenyl]carbamic acid is sourced from PubChem (CID 170157318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).