6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4,4-difluorocyclohexyl)-N-methylpyridine-2-carboxamide

C33H41F4N5O7S — CID 166820218

IUPAC6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4,4-difluorocyclohexyl)-N-methylpyridine-2-carboxamide
SMILESCC(=O)N1CC(c2cc(N(O)CC3CC3)c(OC(F)F)cc2S(C)(=O)=O)C[C@@H]1C(=O)NCc1cccc(C(=O)N(C)C2CCC(F)(F)CC2)n1
InChIInChI=1S/C33H41F4N5O7S/c1-19(43)41-18-21(24-14-26(42(46)17-20-7-8-20)28(49-32(34)35)15-29(24)50(3,47)48)13-27(41)30(44)38-16-22-5-4-6-25(39-22)31(45)40(2)23-9-11-33(36,37)12-10-23/h4-6,14-15,20-21,23,27,32,46H,7-13,16-18H2,1-3H3,(H,38,44)/t21?,27-/m1/s1
InChIKeyMHLXVXVESQEKMV-IAIRZMIISA-N
MW727.78 g/mol
LogP4.36
Rot. Bonds12

About 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4,4-difluorocyclohexyl)-N-methylpyridine-2-carboxamide

6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4,4-difluorocyclohexyl)-N-methylpyridine-2-carboxamide (PubChem CID 166820218) has the molecular formula C33H41F4N5O7S and a molecular weight of 727.78 g/mol. Its IUPAC name is 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4,4-difluorocyclohexyl)-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4,4-difluorocyclohexyl)-N-methylpyridine-2-carboxamide
PubChem CID166820218
Molecular FormulaC33H41F4N5O7S
Molecular Weight727.78 g/mol
Exact Mass727.27
IUPAC Name6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4,4-difluorocyclohexyl)-N-methylpyridine-2-carboxamide
SMILESCC(=O)N1CC(c2cc(N(O)CC3CC3)c(OC(F)F)cc2S(C)(=O)=O)C[C@@H]1C(=O)NCc1cccc(C(=O)N(C)C2CCC(F)(F)CC2)n1
InChIInChI=1S/C33H41F4N5O7S/c1-19(43)41-18-21(24-14-26(42(46)17-20-7-8-20)28(49-32(34)35)15-29(24)50(3,47)48)13-27(41)30(44)38-16-22-5-4-6-25(39-22)31(45)40(2)23-9-11-33(36,37)12-10-23/h4-6,14-15,20-21,23,27,32,46H,7-13,16-18H2,1-3H3,(H,38,44)/t21?,27-/m1/s1
InChIKeyMHLXVXVESQEKMV-IAIRZMIISA-N
XLogP4.36
TPSA149.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.78
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4,4-difluorocyclohexyl)-N-methylpyridine-2-carboxamide with MolForge

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Related Compounds

6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4-fluorophenyl)-N-methylpyridine-2-carboxamide
CID 175608400
6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-methyl-N-propylpyridine-2-carboxamide
CID 166820533
6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-2-carboxamide
CID 166820287
6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-fluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide
CID 166820265
[6-(dimethylcarbamoyl)-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
CID 166820217
[6-[methyl-(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
CID 157023240
1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 166820529
[1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[[[6-[(4,4-difluorocyclohexyl)-methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-1,3-oxazol-5-yl]-3,3-dimethylbutyl] carbamate
CID 175997527
(2R)-1-acetyl-4-[3-[cyclopropyl(dideuterio)methoxy]-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
CID 172720882
N-[[5-(difluoromethoxy)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122514978
1-[(2R)-2-(aminomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-1-yl]ethanone
CID 157023347
N-[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]methyl]-2-ethoxy-3-fluorobenzamide
CID 162355322

Frequently Asked Questions

What is the IUPAC name of 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4,4-difluorocyclohexyl)-N-methylpyridine-2-carboxamide?
The IUPAC name of 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4,4-difluorocyclohexyl)-N-methylpyridine-2-carboxamide (CID 166820218) is 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4,4-difluorocyclohexyl)-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4,4-difluorocyclohexyl)-N-methylpyridine-2-carboxamide?
The canonical SMILES for 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4,4-difluorocyclohexyl)-N-methylpyridine-2-carboxamide is CC(=O)N1CC(c2cc(N(O)CC3CC3)c(OC(F)F)cc2S(C)(=O)=O)C[C@@H]1C(=O)NCc1cccc(C(=O)N(C)C2CCC(F)(F)CC2)n1.
What is the InChIKey of 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4,4-difluorocyclohexyl)-N-methylpyridine-2-carboxamide?
The InChIKey is MHLXVXVESQEKMV-IAIRZMIISA-N. The full InChI is InChI=1S/C33H41F4N5O7S/c1-19(43)41-18-21(24-14-26(42(46)17-20-7-8-20)28(49-32(34)35)15-29(24)50(3,47)48)13-27(41)30(44)38-16-22-5-4-6-25(39-22)31(45)40(2)23-9-11-33(36,37)12-10-23/h4-6,14-15,20-21,23,27,32,46H,7-13,16-18H2,1-3H3,(H,38,44)/t21?,27-/m1/s1.
What are the key properties of 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4,4-difluorocyclohexyl)-N-methylpyridine-2-carboxamide?
6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4,4-difluorocyclohexyl)-N-methylpyridine-2-carboxamide has a molecular weight of 727.78 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(2R)-1-acetyl-4-[5-[cyclopropylmethyl(hydroxy)amino]-4-(difluoromethoxy)-2-methylsulfonylphenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-(4,4-difluorocyclohexyl)-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 166820218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).