1-[2-[(3S)-5-amino-4-cyanospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(3-methyloxetan-3-yl)pyrazole-3-carboxamide

C36H41N9O5 — CID 178044246

About 1-[2-[(3S)-5-amino-4-cyanospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(3-methyloxetan-3-yl)pyrazole-3-carboxamide

1-[2-[(3S)-5-amino-4-cyanospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(3-methyloxetan-3-yl)pyrazole-3-carboxamide (PubChem CID 178044246) has the molecular formula C36H41N9O5 and a molecular weight of 679.78 g/mol. Its IUPAC name is 1-[2-[(3S)-5-amino-4-cyanospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(3-methyloxetan-3-yl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(3S)-5-amino-4-cyanospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(3-methyloxetan-3-yl)pyrazole-3-carboxamide
• PubChem CID: 178044246
• Molecular Formula: C36H41N9O5
• Molecular Weight: 679.78 g/mol
• Exact Mass: 679.32
• IUPAC Name: 1-[2-[(3S)-5-amino-4-cyanospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(3-methyloxetan-3-yl)pyrazole-3-carboxamide
• SMILES: CO[C@H]1CCN(C)[C@@H]1[C@H](C)Oc1cc(-n2ccc(C(=O)NC3(C)COC3)n2)nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)n1
• InChI: InChI=1S/C36H41N9O5/c1-20(31-26(47-4)11-14-44(31)3)49-28-16-27(45-15-10-25(42-45)34(46)41-35(2)18-48-19-35)39-33(40-28)30-22-6-5-12-36(32(22)50-43-30)13-9-21-7-8-24(38)23(17-37)29(21)36/h7-8,10,15-16,20,26,31H,5-6,9,11-14,18-19,38H2,1-4H3,(H,41,46)/t20-,26-,31+,36-/m0/s1
• InChIKey: OUWOIOFEFKESEY-GURVQXGXSA-N
• XLogP: 3.34
• TPSA: 179.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.78
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-5-amino-4-cyanospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(3-methyloxetan-3-yl)pyrazole-3-carboxamide?

The IUPAC name of 1-[2-[(3S)-5-amino-4-cyanospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(3-methyloxetan-3-yl)pyrazole-3-carboxamide (CID 178044246) is 1-[2-[(3S)-5-amino-4-cyanospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(3-methyloxetan-3-yl)pyrazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(3S)-5-amino-4-cyanospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(3-methyloxetan-3-yl)pyrazole-3-carboxamide?

The canonical SMILES for 1-[2-[(3S)-5-amino-4-cyanospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(3-methyloxetan-3-yl)pyrazole-3-carboxamide is CO[C@H]1CCN(C)[C@@H]1[C@H](C)Oc1cc(-n2ccc(C(=O)NC3(C)COC3)n2)nc(-c2noc3c2CCC[C@@]32CCc3ccc(N)c(C#N)c32)n1.

What is the InChIKey of 1-[2-[(3S)-5-amino-4-cyanospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(3-methyloxetan-3-yl)pyrazole-3-carboxamide?

The InChIKey is OUWOIOFEFKESEY-GURVQXGXSA-N. The full InChI is InChI=1S/C36H41N9O5/c1-20(31-26(47-4)11-14-44(31)3)49-28-16-27(45-15-10-25(42-45)34(46)41-35(2)18-48-19-35)39-33(40-28)30-22-6-5-12-36(32(22)50-43-30)13-9-21-7-8-24(38)23(17-37)29(21)36/h7-8,10,15-16,20,26,31H,5-6,9,11-14,18-19,38H2,1-4H3,(H,41,46)/t20-,26-,31+,36-/m0/s1.

What are the key properties of 1-[2-[(3S)-5-amino-4-cyanospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(3-methyloxetan-3-yl)pyrazole-3-carboxamide?

1-[2-[(3S)-5-amino-4-cyanospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(3-methyloxetan-3-yl)pyrazole-3-carboxamide has a molecular weight of 679.78 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-5-amino-4-cyanospiro[1,2-dihydroindene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(3-methyloxetan-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 178044246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).