N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2,1-benzoxazole-3-carboxamide

C29H26F3N5O4 — CID 155115773

About N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2,1-benzoxazole-3-carboxamide

N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2,1-benzoxazole-3-carboxamide (PubChem CID 155115773) has the molecular formula C29H26F3N5O4 and a molecular weight of 565.55 g/mol. Its IUPAC name is N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2,1-benzoxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2,1-benzoxazole-3-carboxamide
• PubChem CID: 155115773
• Molecular Formula: C29H26F3N5O4
• Molecular Weight: 565.55 g/mol
• Exact Mass: 565.19
• IUPAC Name: N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2,1-benzoxazole-3-carboxamide
• SMILES: O=C1N[C@@]2(CCc3cc(OCC(F)(F)F)ccc32)Cc2nn(CCC3CC3)c(NC(=O)c3onc4ccccc34)c21
• InChI: InChI=1S/C29H26F3N5O4/c30-29(31,32)15-40-18-7-8-20-17(13-18)9-11-28(20)14-22-23(26(38)34-28)25(37(35-22)12-10-16-5-6-16)33-27(39)24-19-3-1-2-4-21(19)36-41-24/h1-4,7-8,13,16H,5-6,9-12,14-15H2,(H,33,39)(H,34,38)/t28-/m0/s1
• InChIKey: AWAUJRHKZXRNSO-NDEPHWFRSA-N
• XLogP: 5.15
• TPSA: 111.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.55
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2,1-benzoxazole-3-carboxamide?

The IUPAC name of N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2,1-benzoxazole-3-carboxamide (CID 155115773) is N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2,1-benzoxazole-3-carboxamide.

What is the SMILES notation for N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2,1-benzoxazole-3-carboxamide?

The canonical SMILES for N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2,1-benzoxazole-3-carboxamide is O=C1N[C@@]2(CCc3cc(OCC(F)(F)F)ccc32)Cc2nn(CCC3CC3)c(NC(=O)c3onc4ccccc34)c21.

What is the InChIKey of N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2,1-benzoxazole-3-carboxamide?

The InChIKey is AWAUJRHKZXRNSO-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H26F3N5O4/c30-29(31,32)15-40-18-7-8-20-17(13-18)9-11-28(20)14-22-23(26(38)34-28)25(37(35-22)12-10-16-5-6-16)33-27(39)24-19-3-1-2-4-21(19)36-41-24/h1-4,7-8,13,16H,5-6,9-12,14-15H2,(H,33,39)(H,34,38)/t28-/m0/s1.

What are the key properties of N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2,1-benzoxazole-3-carboxamide?

N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2,1-benzoxazole-3-carboxamide has a molecular weight of 565.55 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2,1-benzoxazole-3-carboxamide is sourced from PubChem (CID 155115773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).