(5R,7R)-3-bromo-N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C25H25BrF3N5O3S — CID 135593768

About (5R,7R)-3-bromo-N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5R,7R)-3-bromo-N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 135593768) has the molecular formula C25H25BrF3N5O3S and a molecular weight of 612.47 g/mol. Its IUPAC name is (5R,7R)-3-bromo-N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5R,7R)-3-bromo-N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 135593768
• Molecular Formula: C25H25BrF3N5O3S
• Molecular Weight: 612.47 g/mol
• Exact Mass: 611.08
• IUPAC Name: (5R,7R)-3-bromo-N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C(N)=O)CC[C@H](C)C5)c(Br)c3N2)cc1
• InChI: InChI=1S/C25H25BrF3N5O3S/c1-11-3-8-14-16(9-11)38-24(18(14)21(30)35)32-23(36)20-19(26)22-31-15(12-4-6-13(37-2)7-5-12)10-17(25(27,28)29)34(22)33-20/h4-7,11,15,17,31H,3,8-10H2,1-2H3,(H2,30,35)(H,32,36)/t11-,15+,17+/m0/s1
• InChIKey: KMCILSKHUUOZFO-UXEPBGEESA-N
• XLogP: 5.85
• TPSA: 111.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.47
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-bromo-N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of (5R,7R)-3-bromo-N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 135593768) is (5R,7R)-3-bromo-N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for (5R,7R)-3-bromo-N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for (5R,7R)-3-bromo-N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C(N)=O)CC[C@H](C)C5)c(Br)c3N2)cc1.

What is the InChIKey of (5R,7R)-3-bromo-N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is KMCILSKHUUOZFO-UXEPBGEESA-N. The full InChI is InChI=1S/C25H25BrF3N5O3S/c1-11-3-8-14-16(9-11)38-24(18(14)21(30)35)32-23(36)20-19(26)22-31-15(12-4-6-13(37-2)7-5-12)10-17(25(27,28)29)34(22)33-20/h4-7,11,15,17,31H,3,8-10H2,1-2H3,(H2,30,35)(H,32,36)/t11-,15+,17+/m0/s1.

What are the key properties of (5R,7R)-3-bromo-N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

(5R,7R)-3-bromo-N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 612.47 g/mol, XLogP of 5.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7R)-3-bromo-N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 135593768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).