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

C21H22F3N5O3S — CID 25218467

IUPAC1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1csc(CNC(=O)[C@H](C)N)c1
InChIInChI=1S/C21H22F3N5O3S/c1-12(25)19(30)27-10-15-7-14(11-33-15)29-16(8-18(28-29)21(22,23)24)20(31)26-9-13-5-3-4-6-17(13)32-2/h3-8,11-12H,9-10,25H2,1-2H3,(H,26,31)(H,27,30)/t12-/m0/s1
InChIKeyMOFIOVCNCFPDJY-LBPRGKRZSA-N
MW481.50 g/mol
LogP2.85
Rot. Bonds8

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

1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 25218467) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID25218467
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC Name1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1csc(CNC(=O)[C@H](C)N)c1
InChIInChI=1S/C21H22F3N5O3S/c1-12(25)19(30)27-10-15-7-14(11-33-15)29-16(8-18(28-29)21(22,23)24)20(31)26-9-13-5-3-4-6-17(13)32-2/h3-8,11-12H,9-10,25H2,1-2H3,(H,26,31)(H,27,30)/t12-/m0/s1
InChIKeyMOFIOVCNCFPDJY-LBPRGKRZSA-N
XLogP2.85
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 25218467) is 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1csc(CNC(=O)[C@H](C)N)c1.
What is the InChIKey of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is MOFIOVCNCFPDJY-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-12(25)19(30)27-10-15-7-14(11-33-15)29-16(8-18(28-29)21(22,23)24)20(31)26-9-13-5-3-4-6-17(13)32-2/h3-8,11-12H,9-10,25H2,1-2H3,(H,26,31)(H,27,30)/t12-/m0/s1.
What are the key properties of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 25218467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).