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

C23H26F3N5O3S — CID 25218481

IUPAC1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)Oc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1ccc(CNC(=O)[C@H](C)N)s1
InChIInChI=1S/C23H26F3N5O3S/c1-13(2)34-18-7-5-4-6-15(18)11-28-22(33)17-10-19(23(24,25)26)30-31(17)20-9-8-16(35-20)12-29-21(32)14(3)27/h4-10,13-14H,11-12,27H2,1-3H3,(H,28,33)(H,29,32)/t14-/m0/s1
InChIKeyDYQVXYYFTUKZJP-AWEZNQCLSA-N
MW509.55 g/mol
LogP3.63
Rot. Bonds9

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

1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 25218481) has the molecular formula C23H26F3N5O3S and a molecular weight of 509.55 g/mol. Its IUPAC name is 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID25218481
Molecular FormulaC23H26F3N5O3S
Molecular Weight509.55 g/mol
Exact Mass509.17
IUPAC Name1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(C)Oc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1ccc(CNC(=O)[C@H](C)N)s1
InChIInChI=1S/C23H26F3N5O3S/c1-13(2)34-18-7-5-4-6-15(18)11-28-22(33)17-10-19(23(24,25)26)30-31(17)20-9-8-16(35-20)12-29-21(32)14(3)27/h4-10,13-14H,11-12,27H2,1-3H3,(H,28,33)(H,29,32)/t14-/m0/s1
InChIKeyDYQVXYYFTUKZJP-AWEZNQCLSA-N
XLogP3.63
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 53.63
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-[(2-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 25218481) is 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(C)Oc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1ccc(CNC(=O)[C@H](C)N)s1.
What is the InChIKey of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is DYQVXYYFTUKZJP-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26F3N5O3S/c1-13(2)34-18-7-5-4-6-15(18)11-28-22(33)17-10-19(23(24,25)26)30-31(17)20-9-8-16(35-20)12-29-21(32)14(3)27/h4-10,13-14H,11-12,27H2,1-3H3,(H,28,33)(H,29,32)/t14-/m0/s1.
What are the key properties of 1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[5-[[[(2S)-2-aminopropanoyl]amino]methyl]thiophen-2-yl]-N-[(2-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 509.55 g/mol, XLogP of 3.63, 9 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-[(2-propan-2-yloxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 25218481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).