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

C20H19F4N5O2S — CID 25218478

IUPAC1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2F)s1
InChIInChI=1S/C20H19F4N5O2S/c1-11(25)18(30)27-10-13-6-7-17(32-13)29-15(8-16(28-29)20(22,23)24)19(31)26-9-12-4-2-3-5-14(12)21/h2-8,11H,9-10,25H2,1H3,(H,26,31)(H,27,30)/t11-/m0/s1
InChIKeyHRRYWPRDAOKUSC-NSHDSACASA-N
MW469.46 g/mol
LogP2.99
Rot. Bonds7

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

1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 25218478) has the molecular formula C20H19F4N5O2S and a molecular weight of 469.46 g/mol. Its IUPAC name is 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID25218478
Molecular FormulaC20H19F4N5O2S
Molecular Weight469.46 g/mol
Exact Mass469.12
IUPAC Name1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2F)s1
InChIInChI=1S/C20H19F4N5O2S/c1-11(25)18(30)27-10-13-6-7-17(32-13)29-15(8-16(28-29)20(22,23)24)19(31)26-9-12-4-2-3-5-14(12)21/h2-8,11H,9-10,25H2,1H3,(H,26,31)(H,27,30)/t11-/m0/s1
InChIKeyHRRYWPRDAOKUSC-NSHDSACASA-N
XLogP2.99
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 25218478) is 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is C[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2F)s1.
What is the InChIKey of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HRRYWPRDAOKUSC-NSHDSACASA-N. The full InChI is InChI=1S/C20H19F4N5O2S/c1-11(25)18(30)27-10-13-6-7-17(32-13)29-15(8-16(28-29)20(22,23)24)19(31)26-9-12-4-2-3-5-14(12)21/h2-8,11H,9-10,25H2,1H3,(H,26,31)(H,27,30)/t11-/m0/s1.
What are the key properties of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 469.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 25218478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).