1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-1,3-thiazol-2-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C20H21F3N6O3S — CID 25218469

IUPAC1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-1,3-thiazol-2-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1nc(CNC(=O)[C@H](C)N)cs1
InChIInChI=1S/C20H21F3N6O3S/c1-11(24)17(30)26-9-13-10-33-19(27-13)29-14(7-16(28-29)20(21,22)23)18(31)25-8-12-5-3-4-6-15(12)32-2/h3-7,10-11H,8-9,24H2,1-2H3,(H,25,31)(H,26,30)/t11-/m0/s1
InChIKeyGWHJKJRCTHJUPO-NSHDSACASA-N
MW482.49 g/mol
LogP2.25
Rot. Bonds8

About 1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-1,3-thiazol-2-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-1,3-thiazol-2-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 25218469) has the molecular formula C20H21F3N6O3S and a molecular weight of 482.49 g/mol. Its IUPAC name is 1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-1,3-thiazol-2-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-1,3-thiazol-2-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID25218469
Molecular FormulaC20H21F3N6O3S
Molecular Weight482.49 g/mol
Exact Mass482.13
IUPAC Name1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-1,3-thiazol-2-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1nc(CNC(=O)[C@H](C)N)cs1
InChIInChI=1S/C20H21F3N6O3S/c1-11(24)17(30)26-9-13-10-33-19(27-13)29-14(7-16(28-29)20(21,22)23)18(31)25-8-12-5-3-4-6-15(12)32-2/h3-7,10-11H,8-9,24H2,1-2H3,(H,25,31)(H,26,30)/t11-/m0/s1
InChIKeyGWHJKJRCTHJUPO-NSHDSACASA-N
XLogP2.25
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-1,3-thiazol-2-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-1,3-thiazol-2-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 25218469) is 1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-1,3-thiazol-2-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-1,3-thiazol-2-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-1,3-thiazol-2-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1nc(CNC(=O)[C@H](C)N)cs1.
What is the InChIKey of 1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-1,3-thiazol-2-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is GWHJKJRCTHJUPO-NSHDSACASA-N. The full InChI is InChI=1S/C20H21F3N6O3S/c1-11(24)17(30)26-9-13-10-33-19(27-13)29-14(7-16(28-29)20(21,22)23)18(31)25-8-12-5-3-4-6-15(12)32-2/h3-7,10-11H,8-9,24H2,1-2H3,(H,25,31)(H,26,30)/t11-/m0/s1.
What are the key properties of 1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-1,3-thiazol-2-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-1,3-thiazol-2-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 482.49 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[(2S)-2-aminopropanoyl]amino]methyl]-1,3-thiazol-2-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 25218469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).