1-[2-[(4S)-6-amino-5-cyano-1,1-difluorospiro[2,3-dihydronaphthalene-4,7'-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

C36H39F2N9O4 — CID 178044412

About 1-[2-[(4S)-6-amino-5-cyano-1,1-difluorospiro[2,3-dihydronaphthalene-4,7'-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-[(4S)-6-amino-5-cyano-1,1-difluorospiro[2,3-dihydronaphthalene-4,7'-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 178044412) has the molecular formula C36H39F2N9O4 and a molecular weight of 699.76 g/mol. Its IUPAC name is 1-[2-[(4S)-6-amino-5-cyano-1,1-difluorospiro[2,3-dihydronaphthalene-4,7'-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-[(4S)-6-amino-5-cyano-1,1-difluorospiro[2,3-dihydronaphthalene-4,7'-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: 178044412
• Molecular Formula: C36H39F2N9O4
• Molecular Weight: 699.76 g/mol
• Exact Mass: 699.31
• IUPAC Name: 1-[2-[(4S)-6-amino-5-cyano-1,1-difluorospiro[2,3-dihydronaphthalene-4,7'-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@@]32CCC(F)(F)c3ccc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C36H39F2N9O4/c1-20(27-6-4-14-46(27)2)50-29-17-28(47-15-9-26(44-47)34(48)41-21-10-16-49-19-21)42-33(43-29)31-22-5-3-11-35(32(22)51-45-31)12-13-36(37,38)24-7-8-25(40)23(18-39)30(24)35/h7-9,15,17,20-21,27H,3-6,10-14,16,19,40H2,1-2H3,(H,41,48)/t20-,21-,27-,35-/m0/s1
• InChIKey: FYTZYZCJJGRYKY-JCZJKDGVSA-N
• XLogP: 4.66
• TPSA: 170.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.76
LogP ≤ 5	4.66
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-[(4S)-6-amino-5-cyano-1,1-difluorospiro[2,3-dihydronaphthalene-4,7'-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-[(4S)-6-amino-5-cyano-1,1-difluorospiro[2,3-dihydronaphthalene-4,7'-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 178044412) is 1-[2-[(4S)-6-amino-5-cyano-1,1-difluorospiro[2,3-dihydronaphthalene-4,7'-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-[(4S)-6-amino-5-cyano-1,1-difluorospiro[2,3-dihydronaphthalene-4,7'-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-[(4S)-6-amino-5-cyano-1,1-difluorospiro[2,3-dihydronaphthalene-4,7'-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@@]32CCC(F)(F)c3ccc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.

What is the InChIKey of 1-[2-[(4S)-6-amino-5-cyano-1,1-difluorospiro[2,3-dihydronaphthalene-4,7'-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 FYTZYZCJJGRYKY-JCZJKDGVSA-N. The full InChI is InChI=1S/C36H39F2N9O4/c1-20(27-6-4-14-46(27)2)50-29-17-28(47-15-9-26(44-47)34(48)41-21-10-16-49-19-21)42-33(43-29)31-22-5-3-11-35(32(22)51-45-31)12-13-36(37,38)24-7-8-25(40)23(18-39)30(24)35/h7-9,15,17,20-21,27H,3-6,10-14,16,19,40H2,1-2H3,(H,41,48)/t20-,21-,27-,35-/m0/s1.

What are the key properties of 1-[2-[(4S)-6-amino-5-cyano-1,1-difluorospiro[2,3-dihydronaphthalene-4,7'-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-[(4S)-6-amino-5-cyano-1,1-difluorospiro[2,3-dihydronaphthalene-4,7'-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 699.76 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4S)-6-amino-5-cyano-1,1-difluorospiro[2,3-dihydronaphthalene-4,7'-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 178044412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).