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

C19H19F3N6O2S — CID 44591444

IUPAC1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccn2)s1
InChIInChI=1S/C19H19F3N6O2S/c1-11(23)17(29)26-10-13-5-6-16(31-13)28-14(8-15(27-28)19(20,21)22)18(30)25-9-12-4-2-3-7-24-12/h2-8,11H,9-10,23H2,1H3,(H,25,30)(H,26,29)/t11-/m0/s1
InChIKeyIPSHVCFQVNADNZ-NSHDSACASA-N
MW452.46 g/mol
LogP2.24
Rot. Bonds7

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

1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 44591444) has the molecular formula C19H19F3N6O2S and a molecular weight of 452.46 g/mol. Its IUPAC name is 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID44591444
Molecular FormulaC19H19F3N6O2S
Molecular Weight452.46 g/mol
Exact Mass452.12
IUPAC Name1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccn2)s1
InChIInChI=1S/C19H19F3N6O2S/c1-11(23)17(29)26-10-13-5-6-16(31-13)28-14(8-15(27-28)19(20,21)22)18(30)25-9-12-4-2-3-7-24-12/h2-8,11H,9-10,23H2,1H3,(H,25,30)(H,26,29)/t11-/m0/s1
InChIKeyIPSHVCFQVNADNZ-NSHDSACASA-N
XLogP2.24
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.24
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-2-yl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 44591444) is 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is C[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccn2)s1.
What is the InChIKey of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is IPSHVCFQVNADNZ-NSHDSACASA-N. The full InChI is InChI=1S/C19H19F3N6O2S/c1-11(23)17(29)26-10-13-5-6-16(31-13)28-14(8-15(27-28)19(20,21)22)18(30)25-9-12-4-2-3-7-24-12/h2-8,11H,9-10,23H2,1H3,(H,25,30)(H,26,29)/t11-/m0/s1.
What are the key properties of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 452.46 g/mol, XLogP of 2.24, 7 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-2-yl]-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 44591444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).