methyl 4-ethyl-2-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate

C24H25F3N4O4S — CID 135879012

About methyl 4-ethyl-2-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate

methyl 4-ethyl-2-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 135879012) has the molecular formula C24H25F3N4O4S and a molecular weight of 522.55 g/mol. Its IUPAC name is methyl 4-ethyl-2-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-ethyl-2-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
• PubChem CID: 135879012
• Molecular Formula: C24H25F3N4O4S
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.15
• IUPAC Name: methyl 4-ethyl-2-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
• SMILES: CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(OC)cc2)N3)c1C(=O)OC
• InChI: InChI=1S/C24H25F3N4O4S/c1-5-15-12(2)36-22(20(15)23(33)35-4)29-21(32)17-11-19-28-16(13-6-8-14(34-3)9-7-13)10-18(24(25,26)27)31(19)30-17/h6-9,11,16,18,28H,5,10H2,1-4H3,(H,29,32)/t16-,18+/m1/s1
• InChIKey: ROUJUXVONZVHHD-AEFFLSMTSA-N
• XLogP: 5.52
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-2-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?

The IUPAC name of methyl 4-ethyl-2-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate (CID 135879012) is methyl 4-ethyl-2-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate.

What is the SMILES notation for methyl 4-ethyl-2-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?

The canonical SMILES for methyl 4-ethyl-2-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(OC)cc2)N3)c1C(=O)OC.

What is the InChIKey of methyl 4-ethyl-2-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?

The InChIKey is ROUJUXVONZVHHD-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H25F3N4O4S/c1-5-15-12(2)36-22(20(15)23(33)35-4)29-21(32)17-11-19-28-16(13-6-8-14(34-3)9-7-13)10-18(24(25,26)27)31(19)30-17/h6-9,11,16,18,28H,5,10H2,1-4H3,(H,29,32)/t16-,18+/m1/s1.

What are the key properties of methyl 4-ethyl-2-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?

methyl 4-ethyl-2-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 522.55 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-ethyl-2-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 135879012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).