1-[2-[(3S)-5-amino-4-cyano-1,1-difluorospiro[2H-indene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3S)-oxolan-3-yl]pyrazole-3-carboxamide

C35H37F2N9O4 — CID 178044237

About 1-[2-[(3S)-5-amino-4-cyano-1,1-difluorospiro[2H-indene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3S)-oxolan-3-yl]pyrazole-3-carboxamide

1-[2-[(3S)-5-amino-4-cyano-1,1-difluorospiro[2H-indene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3S)-oxolan-3-yl]pyrazole-3-carboxamide (PubChem CID 178044237) has the molecular formula C35H37F2N9O4 and a molecular weight of 685.74 g/mol. Its IUPAC name is 1-[2-[(3S)-5-amino-4-cyano-1,1-difluorospiro[2H-indene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3S)-oxolan-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(3S)-5-amino-4-cyano-1,1-difluorospiro[2H-indene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3S)-oxolan-3-yl]pyrazole-3-carboxamide
• PubChem CID: 178044237
• Molecular Formula: C35H37F2N9O4
• Molecular Weight: 685.74 g/mol
• Exact Mass: 685.29
• IUPAC Name: 1-[2-[(3S)-5-amino-4-cyano-1,1-difluorospiro[2H-indene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3S)-oxolan-3-yl]pyrazole-3-carboxamide
• SMILES: C[C@H](Oc1cc(-n2ccc(C(=O)N[C@H]3CCOC3)n2)nc(-c2noc3c2CCC[C@@]32CC(F)(F)c3ccc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C35H37F2N9O4/c1-19(26-6-4-12-45(26)2)49-28-15-27(46-13-9-25(43-46)33(47)40-20-10-14-48-17-20)41-32(42-28)30-21-5-3-11-34(31(21)50-44-30)18-35(36,37)23-7-8-24(39)22(16-38)29(23)34/h7-9,13,15,19-20,26H,3-6,10-12,14,17-18,39H2,1-2H3,(H,40,47)/t19-,20-,26-,34-/m0/s1
• InChIKey: XCTHYTDTTIZADI-FWEGQUQDSA-N
• XLogP: 4.27
• TPSA: 170.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.74
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-cyano-1,1-difluorospiro[2H-indene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3S)-oxolan-3-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-[2-[(3S)-5-amino-4-cyano-1,1-difluorospiro[2H-indene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3S)-oxolan-3-yl]pyrazole-3-carboxamide (CID 178044237) is 1-[2-[(3S)-5-amino-4-cyano-1,1-difluorospiro[2H-indene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3S)-oxolan-3-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(3S)-5-amino-4-cyano-1,1-difluorospiro[2H-indene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3S)-oxolan-3-yl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[2-[(3S)-5-amino-4-cyano-1,1-difluorospiro[2H-indene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3S)-oxolan-3-yl]pyrazole-3-carboxamide is C[C@H](Oc1cc(-n2ccc(C(=O)N[C@H]3CCOC3)n2)nc(-c2noc3c2CCC[C@@]32CC(F)(F)c3ccc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.

What is the InChIKey of 1-[2-[(3S)-5-amino-4-cyano-1,1-difluorospiro[2H-indene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3S)-oxolan-3-yl]pyrazole-3-carboxamide?

The InChIKey is XCTHYTDTTIZADI-FWEGQUQDSA-N. The full InChI is InChI=1S/C35H37F2N9O4/c1-19(26-6-4-12-45(26)2)49-28-15-27(46-13-9-25(43-46)33(47)40-20-10-14-48-17-20)41-32(42-28)30-21-5-3-11-34(31(21)50-44-30)18-35(36,37)23-7-8-24(39)22(16-38)29(23)34/h7-9,13,15,19-20,26H,3-6,10-12,14,17-18,39H2,1-2H3,(H,40,47)/t19-,20-,26-,34-/m0/s1.

What are the key properties of 1-[2-[(3S)-5-amino-4-cyano-1,1-difluorospiro[2H-indene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3S)-oxolan-3-yl]pyrazole-3-carboxamide?

1-[2-[(3S)-5-amino-4-cyano-1,1-difluorospiro[2H-indene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3S)-oxolan-3-yl]pyrazole-3-carboxamide has a molecular weight of 685.74 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-5-amino-4-cyano-1,1-difluorospiro[2H-indene-3,7'-5,6-dihydro-4H-1,2-benzoxazole]-3'-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3S)-oxolan-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 178044237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).