5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide;ethane;propane;propan-2-one

C32H47F4N5O4 — CID 166129848

IUPAC5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide;ethane;propane;propan-2-one
SMILESCC.CC.CC(C)=O.CCC.COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@@H](C)C(F)(F)F)c(N)c2C(N)=O)cc1
InChIInChI=1S/C22H21F4N5O3.C3H6O.C3H8.2C2H6/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2;1-3(2)4;1-3-2;2*1-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33);1-2H3;3H2,1-2H3;2*1-2H3/t11-;;;;/m0..../s1
InChIKeyRBESJFHORWUIGM-HZAYLZKLSA-N
MW641.75 g/mol
LogP7.50
Rot. Bonds7

About 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide;ethane;propane;propan-2-one

5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide;ethane;propane;propan-2-one (PubChem CID 166129848) has the molecular formula C32H47F4N5O4 and a molecular weight of 641.75 g/mol. Its IUPAC name is 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide;ethane;propane;propan-2-one.

Molecular Properties

Compound Name5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide;ethane;propane;propan-2-one
PubChem CID166129848
Molecular FormulaC32H47F4N5O4
Molecular Weight641.75 g/mol
Exact Mass641.36
IUPAC Name5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide;ethane;propane;propan-2-one
SMILESCC.CC.CC(C)=O.CCC.COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@@H](C)C(F)(F)F)c(N)c2C(N)=O)cc1
InChIInChI=1S/C22H21F4N5O3.C3H6O.C3H8.2C2H6/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2;1-3(2)4;1-3-2;2*1-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33);1-2H3;3H2,1-2H3;2*1-2H3/t11-;;;;/m0..../s1
InChIKeyRBESJFHORWUIGM-HZAYLZKLSA-N
XLogP7.50
TPSA142.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.75
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide;ethane;propane;propan-2-one with MolForge

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Related Compounds

5-amino-N,N-dideuterio-3-[4-[[[5-fluoro-2-(trideuteriomethoxy)benzoyl]amino]methyl]phenyl]-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide
CID 175785038
5-amino-1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248194
5-amino-1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248424
5-amino-1-butan-2-yl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248258
5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129269815
5-amino-1-(1-ethyl-3,3-difluoropiperidin-4-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129269657
N-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 137358824
5-amino-1-[1-(2,2-difluorocyclopropanecarbonyl)azetidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 163207901
N-[[4-[4-amino-1-(3,3-dimethylbutan-2-yl)-7-oxo-6H-pyrazolo[4,5-d]pyridazin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 168727449
N-[[4-[5-amino-4-cyano-1-(1-cyclohexyl-2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 129248526
5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazole-4-carboxamide
CID 162719658
5-amino-1-[(3S)-1-[(1R,2S)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 163207924

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide;ethane;propane;propan-2-one?
The IUPAC name of 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide;ethane;propane;propan-2-one (CID 166129848) is 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide;ethane;propane;propan-2-one.
What is the SMILES notation for 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide;ethane;propane;propan-2-one?
The canonical SMILES for 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide;ethane;propane;propan-2-one is CC.CC.CC(C)=O.CCC.COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@@H](C)C(F)(F)F)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide;ethane;propane;propan-2-one?
The InChIKey is RBESJFHORWUIGM-HZAYLZKLSA-N. The full InChI is InChI=1S/C22H21F4N5O3.C3H6O.C3H8.2C2H6/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2;1-3(2)4;1-3-2;2*1-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33);1-2H3;3H2,1-2H3;2*1-2H3/t11-;;;;/m0..../s1.
What are the key properties of 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide;ethane;propane;propan-2-one?
5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide;ethane;propane;propan-2-one has a molecular weight of 641.75 g/mol, XLogP of 7.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide;ethane;propane;propan-2-one is sourced from PubChem (CID 166129848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).