(5R,7S)-5-(1,3-benzodioxol-5-yl)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C28H28F3N5O3S — CID 136847149

About (5R,7S)-5-(1,3-benzodioxol-5-yl)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5R,7S)-5-(1,3-benzodioxol-5-yl)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136847149) has the molecular formula C28H28F3N5O3S and a molecular weight of 571.63 g/mol. Its IUPAC name is (5R,7S)-5-(1,3-benzodioxol-5-yl)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5R,7S)-5-(1,3-benzodioxol-5-yl)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 136847149
• Molecular Formula: C28H28F3N5O3S
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.19
• IUPAC Name: (5R,7S)-5-(1,3-benzodioxol-5-yl)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](c3ccc5c(c3)OCO5)N4)c2C#N)C1
• InChI: InChI=1S/C28H28F3N5O3S/c1-27(2,3)15-5-6-16-17(12-32)26(40-22(16)9-15)34-25(37)19-11-24-33-18(10-23(28(29,30)31)36(24)35-19)14-4-7-20-21(8-14)39-13-38-20/h4,7-8,11,15,18,23,33H,5-6,9-10,13H2,1-3H3,(H,34,37)/t15-,18-,23+/m1/s1
• InChIKey: FVRNQCVDAAIPTB-YLEKAMJDSA-N
• XLogP: 6.61
• TPSA: 101.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(1,3-benzodioxol-5-yl)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of (5R,7S)-5-(1,3-benzodioxol-5-yl)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136847149) is (5R,7S)-5-(1,3-benzodioxol-5-yl)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for (5R,7S)-5-(1,3-benzodioxol-5-yl)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for (5R,7S)-5-(1,3-benzodioxol-5-yl)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](c3ccc5c(c3)OCO5)N4)c2C#N)C1.

What is the InChIKey of (5R,7S)-5-(1,3-benzodioxol-5-yl)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is FVRNQCVDAAIPTB-YLEKAMJDSA-N. The full InChI is InChI=1S/C28H28F3N5O3S/c1-27(2,3)15-5-6-16-17(12-32)26(40-22(16)9-15)34-25(37)19-11-24-33-18(10-23(28(29,30)31)36(24)35-19)14-4-7-20-21(8-14)39-13-38-20/h4,7-8,11,15,18,23,33H,5-6,9-10,13H2,1-3H3,(H,34,37)/t15-,18-,23+/m1/s1.

What are the key properties of (5R,7S)-5-(1,3-benzodioxol-5-yl)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

(5R,7S)-5-(1,3-benzodioxol-5-yl)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 571.63 g/mol, XLogP of 6.61, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-5-(1,3-benzodioxol-5-yl)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136847149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).