1-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C28H25F4N5O4S — CID 44578465

IUPAC1-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c1
InChIInChI=1S/C28H25F4N5O4S/c1-16(33)26(38)34-15-17-6-5-7-19(12-17)37-23(14-25(36-37)28(30,31)32)27(39)35-22-11-10-18(13-21(22)29)20-8-3-4-9-24(20)42(2,40)41/h3-14,16H,15,33H2,1-2H3,(H,34,38)(H,35,39)/t16-/m1/s1
InChIKeyOPEFBQNDWAJEEH-MRXNPFEDSA-N
MW603.60 g/mol
LogP4.32
Rot. Bonds8

About 1-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 44578465) has the molecular formula C28H25F4N5O4S and a molecular weight of 603.60 g/mol. Its IUPAC name is 1-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID44578465
Molecular FormulaC28H25F4N5O4S
Molecular Weight603.60 g/mol
Exact Mass603.16
IUPAC Name1-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c1
InChIInChI=1S/C28H25F4N5O4S/c1-16(33)26(38)34-15-17-6-5-7-19(12-17)37-23(14-25(36-37)28(30,31)32)27(39)35-22-11-10-18(13-21(22)29)20-8-3-4-9-24(20)42(2,40)41/h3-14,16H,15,33H2,1-2H3,(H,34,38)(H,35,39)/t16-/m1/s1
InChIKeyOPEFBQNDWAJEEH-MRXNPFEDSA-N
XLogP4.32
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.60
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Dpc-423
CID 9937921
1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 9869498
Dpc-602
CID 9915041
1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 9895762
2-{6-[4-(2-methanesulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl}benzene-1-sulfonamide
CID 23646182
N-(3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 135530746
2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44369271
1-[3-(aminomethyl)phenyl]-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10769476
1-(3-cyanophenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10790019
1-(2-aminophenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10906426
1-(3-aminophenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11048586
1-(3-carbamoylphenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11049038

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 44578465) is 1-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is C[C@@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c1.
What is the InChIKey of 1-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is OPEFBQNDWAJEEH-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H25F4N5O4S/c1-16(33)26(38)34-15-17-6-5-7-19(12-17)37-23(14-25(36-37)28(30,31)32)27(39)35-22-11-10-18(13-21(22)29)20-8-3-4-9-24(20)42(2,40)41/h3-14,16H,15,33H2,1-2H3,(H,34,38)(H,35,39)/t16-/m1/s1.
What are the key properties of 1-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 603.60 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 44578465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).