(2R)-9-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)spiro[5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3,1'-cyclopropane]-2-carboxamide

C32H26F4N4O5S — CID 169240861

About (2R)-9-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)spiro[5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3,1'-cyclopropane]-2-carboxamide

(2R)-9-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)spiro[5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3,1'-cyclopropane]-2-carboxamide (PubChem CID 169240861) has the molecular formula C32H26F4N4O5S and a molecular weight of 654.64 g/mol. Its IUPAC name is (2R)-9-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)spiro[5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3,1'-cyclopropane]-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-9-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)spiro[5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3,1'-cyclopropane]-2-carboxamide
• PubChem CID: 169240861
• Molecular Formula: C32H26F4N4O5S
• Molecular Weight: 654.64 g/mol
• Exact Mass: 654.16
• IUPAC Name: (2R)-9-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)spiro[5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3,1'-cyclopropane]-2-carboxamide
• SMILES: COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC2C4(CC4)[C@@]32C(N)=O)C(F)(F)F)cc2sc(C3CC3)nc12
• InChI: InChI=1S/C32H26F4N4O5S/c1-44-19-10-16(11-20-23(19)40-26(46-20)15-2-3-15)25(41)38-13-30(43,32(34,35)36)21-12-18-24(22(39-21)14-4-6-17(33)7-5-14)45-27-29(8-9-29)31(18,27)28(37)42/h4-7,10-12,15,27,43H,2-3,8-9,13H2,1H3,(H2,37,42)(H,38,41)/t27?,30-,31-/m0/s1
• InChIKey: SMILQCZDKUNIML-GEFJNAJGSA-N
• XLogP: 4.84
• TPSA: 136.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.64
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-9-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)spiro[5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3,1'-cyclopropane]-2-carboxamide?

The IUPAC name of (2R)-9-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)spiro[5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3,1'-cyclopropane]-2-carboxamide (CID 169240861) is (2R)-9-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)spiro[5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3,1'-cyclopropane]-2-carboxamide.

What is the SMILES notation for (2R)-9-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)spiro[5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3,1'-cyclopropane]-2-carboxamide?

The canonical SMILES for (2R)-9-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)spiro[5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3,1'-cyclopropane]-2-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC2C4(CC4)[C@@]32C(N)=O)C(F)(F)F)cc2sc(C3CC3)nc12.

What is the InChIKey of (2R)-9-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)spiro[5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3,1'-cyclopropane]-2-carboxamide?

The InChIKey is SMILQCZDKUNIML-GEFJNAJGSA-N. The full InChI is InChI=1S/C32H26F4N4O5S/c1-44-19-10-16(11-20-23(19)40-26(46-20)15-2-3-15)25(41)38-13-30(43,32(34,35)36)21-12-18-24(22(39-21)14-4-6-17(33)7-5-14)45-27-29(8-9-29)31(18,27)28(37)42/h4-7,10-12,15,27,43H,2-3,8-9,13H2,1H3,(H2,37,42)(H,38,41)/t27?,30-,31-/m0/s1.

What are the key properties of (2R)-9-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)spiro[5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3,1'-cyclopropane]-2-carboxamide?

(2R)-9-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)spiro[5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3,1'-cyclopropane]-2-carboxamide has a molecular weight of 654.64 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-9-[(2S)-3-[(2-cyclopropyl-4-methoxy-1,3-benzothiazole-6-carbonyl)amino]-1,1,1-trifluoro-2-hydroxypropan-2-yl]-7-(4-fluorophenyl)spiro[5-oxa-8-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3,1'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 169240861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).