1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C21H22F3N5O2S — CID 58832640

IUPAC1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1ccsc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)[C@H](C)N)c1
InChIInChI=1S/C21H22F3N5O2S/c1-12-6-7-32-17(12)11-27-20(31)16-9-18(21(22,23)24)28-29(16)15-5-3-4-14(8-15)10-26-19(30)13(2)25/h3-9,13H,10-11,25H2,1-2H3,(H,26,30)(H,27,31)/t13-/m0/s1
InChIKeyJFEPSHKPCZICEC-ZDUSSCGKSA-N
MW465.50 g/mol
LogP3.15
Rot. Bonds7

About 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 58832640) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID58832640
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1ccsc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)[C@H](C)N)c1
InChIInChI=1S/C21H22F3N5O2S/c1-12-6-7-32-17(12)11-27-20(31)16-9-18(21(22,23)24)28-29(16)15-5-3-4-14(8-15)10-26-19(30)13(2)25/h3-9,13H,10-11,25H2,1-2H3,(H,26,30)(H,27,31)/t13-/m0/s1
InChIKeyJFEPSHKPCZICEC-ZDUSSCGKSA-N
XLogP3.15
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 58832640) is 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1ccsc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)[C@H](C)N)c1.
What is the InChIKey of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is JFEPSHKPCZICEC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-12-6-7-32-17(12)11-27-20(31)16-9-18(21(22,23)24)28-29(16)15-5-3-4-14(8-15)10-26-19(30)13(2)25/h3-9,13H,10-11,25H2,1-2H3,(H,26,30)(H,27,31)/t13-/m0/s1.
What are the key properties of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 58832640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).