1-[2-[5-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-4-butyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide

C35H43N9O4S — CID 170030941

About 1-[2-[5-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-4-butyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide

1-[2-[5-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-4-butyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide (PubChem CID 170030941) has the molecular formula C35H43N9O4S and a molecular weight of 685.86 g/mol. Its IUPAC name is 1-[2-[5-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-4-butyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[5-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-4-butyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide
• PubChem CID: 170030941
• Molecular Formula: C35H43N9O4S
• Molecular Weight: 685.86 g/mol
• Exact Mass: 685.32
• IUPAC Name: 1-[2-[5-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-4-butyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide
• SMILES: CCCCc1c(-c2nc(O[C@@H](C)[C@@H]3CCCN3C)cc(-n3ccc(C(=O)N(C)C4COC4)n3)n2)noc1[C@H]1CCCc2sc(N)c(C#N)c21
• InChI: InChI=1S/C35H43N9O4S/c1-5-6-9-23-31(41-48-32(23)22-10-7-12-27-30(22)24(17-36)33(37)49-27)34-38-28(16-29(39-34)47-20(2)26-11-8-14-42(26)3)44-15-13-25(40-44)35(45)43(4)21-18-46-19-21/h13,15-16,20-22,26H,5-12,14,18-19,37H2,1-4H3/t20-,22-,26-/m0/s1
• InChIKey: JIBUXDWQLYULTA-YBXDKENTSA-N
• XLogP: 4.98
• TPSA: 161.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.86
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-4-butyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide?

The IUPAC name of 1-[2-[5-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-4-butyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide (CID 170030941) is 1-[2-[5-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-4-butyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide.

What is the SMILES notation for 1-[2-[5-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-4-butyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide?

The canonical SMILES for 1-[2-[5-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-4-butyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide is CCCCc1c(-c2nc(O[C@@H](C)[C@@H]3CCCN3C)cc(-n3ccc(C(=O)N(C)C4COC4)n3)n2)noc1[C@H]1CCCc2sc(N)c(C#N)c21.

What is the InChIKey of 1-[2-[5-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-4-butyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide?

The InChIKey is JIBUXDWQLYULTA-YBXDKENTSA-N. The full InChI is InChI=1S/C35H43N9O4S/c1-5-6-9-23-31(41-48-32(23)22-10-7-12-27-30(22)24(17-36)33(37)49-27)34-38-28(16-29(39-34)47-20(2)26-11-8-14-42(26)3)44-15-13-25(40-44)35(45)43(4)21-18-46-19-21/h13,15-16,20-22,26H,5-12,14,18-19,37H2,1-4H3/t20-,22-,26-/m0/s1.

What are the key properties of 1-[2-[5-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-4-butyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide?

1-[2-[5-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-4-butyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide has a molecular weight of 685.86 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-4-butyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 170030941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).