methyl 2-[[[1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate

C22H22F3N5O4S — CID 25218477

IUPACmethyl 2-[[[1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1csc(CNC(=O)[C@H](C)N)c1
InChIInChI=1S/C22H22F3N5O4S/c1-12(26)19(31)28-10-15-7-14(11-35-15)30-17(8-18(29-30)22(23,24)25)20(32)27-9-13-5-3-4-6-16(13)21(33)34-2/h3-8,11-12H,9-10,26H2,1-2H3,(H,27,32)(H,28,31)/t12-/m0/s1
InChIKeyULGCZPZZXNOQIK-LBPRGKRZSA-N
MW509.51 g/mol
LogP2.63
Rot. Bonds8

About methyl 2-[[[1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate

methyl 2-[[[1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate (PubChem CID 25218477) has the molecular formula C22H22F3N5O4S and a molecular weight of 509.51 g/mol. Its IUPAC name is methyl 2-[[[1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[[1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate
PubChem CID25218477
Molecular FormulaC22H22F3N5O4S
Molecular Weight509.51 g/mol
Exact Mass509.13
IUPAC Namemethyl 2-[[[1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1csc(CNC(=O)[C@H](C)N)c1
InChIInChI=1S/C22H22F3N5O4S/c1-12(26)19(31)28-10-15-7-14(11-35-15)30-17(8-18(29-30)22(23,24)25)20(32)27-9-13-5-3-4-6-16(13)21(33)34-2/h3-8,11-12H,9-10,26H2,1-2H3,(H,27,32)(H,28,31)/t12-/m0/s1
InChIKeyULGCZPZZXNOQIK-LBPRGKRZSA-N
XLogP2.63
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-[[[1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate (CID 25218477) is methyl 2-[[[1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[[1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-[[[1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate is COC(=O)c1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1csc(CNC(=O)[C@H](C)N)c1.
What is the InChIKey of methyl 2-[[[1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate?
The InChIKey is ULGCZPZZXNOQIK-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22F3N5O4S/c1-12(26)19(31)28-10-15-7-14(11-35-15)30-17(8-18(29-30)22(23,24)25)20(32)27-9-13-5-3-4-6-16(13)21(33)34-2/h3-8,11-12H,9-10,26H2,1-2H3,(H,27,32)(H,28,31)/t12-/m0/s1.
What are the key properties of methyl 2-[[[1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate?
methyl 2-[[[1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate has a molecular weight of 509.51 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 25218477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).