5-[6-(2-amino-3-cyanospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C34H41ClFN11O2S — CID 177033370

About 5-[6-(2-amino-3-cyanospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

5-[6-(2-amino-3-cyanospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 177033370) has the molecular formula C34H41ClFN11O2S and a molecular weight of 722.29 g/mol. Its IUPAC name is 5-[6-(2-amino-3-cyanospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 5-[6-(2-amino-3-cyanospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 177033370
• Molecular Formula: C34H41ClFN11O2S
• Molecular Weight: 722.29 g/mol
• Exact Mass: 721.28
• IUPAC Name: 5-[6-(2-amino-3-cyanospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc(N2CCCn3nc(C(=O)N(C)C)c(Cl)c3C2)c(C#N)c(N2CC3(CCCc4sc(N)c(C#N)c43)C2)n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C27H29ClN10O2S.C7H12FN/c1-35(2)25(39)21-20(28)17-12-36(8-5-9-38(17)34-21)23-16(11-30)24(33-26(32-23)40-3)37-13-27(14-37)7-4-6-18-19(27)15(10-29)22(31)41-18;8-6-4-7-2-1-3-9(7)5-6/h4-9,12-14,31H2,1-3H3;6-7H,1-5H2
• InChIKey: QMKJCLANJGRCFP-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 156.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.29
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-amino-3-cyanospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 5-[6-(2-amino-3-cyanospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 177033370) is 5-[6-(2-amino-3-cyanospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 5-[6-(2-amino-3-cyanospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 5-[6-(2-amino-3-cyanospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(N2CCCn3nc(C(=O)N(C)C)c(Cl)c3C2)c(C#N)c(N2CC3(CCCc4sc(N)c(C#N)c43)C2)n1.FC1CC2CCCN2C1.

What is the InChIKey of 5-[6-(2-amino-3-cyanospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is QMKJCLANJGRCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN10O2S.C7H12FN/c1-35(2)25(39)21-20(28)17-12-36(8-5-9-38(17)34-21)23-16(11-30)24(33-26(32-23)40-3)37-13-27(14-37)7-4-6-18-19(27)15(10-29)22(31)41-18;8-6-4-7-2-1-3-9(7)5-6/h4-9,12-14,31H2,1-3H3;6-7H,1-5H2.

What are the key properties of 5-[6-(2-amino-3-cyanospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

5-[6-(2-amino-3-cyanospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 722.29 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(2-amino-3-cyanospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-azetidine]-1'-yl)-5-cyano-2-methoxypyrimidin-4-yl]-3-chloro-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 177033370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).