5-[6-[3-(5-amino-4-cyanothiophen-3-yl)-3-methylazetidin-1-yl]-5-formyl-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

C32H40ClFN10O3S — CID 176920898

About 5-[6-[3-(5-amino-4-cyanothiophen-3-yl)-3-methylazetidin-1-yl]-5-formyl-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-[3-(5-amino-4-cyanothiophen-3-yl)-3-methylazetidin-1-yl]-5-formyl-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 176920898) has the molecular formula C32H40ClFN10O3S and a molecular weight of 699.26 g/mol. Its IUPAC name is 5-[6-[3-(5-amino-4-cyanothiophen-3-yl)-3-methylazetidin-1-yl]-5-formyl-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-[3-(5-amino-4-cyanothiophen-3-yl)-3-methylazetidin-1-yl]-5-formyl-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: 176920898
• Molecular Formula: C32H40ClFN10O3S
• Molecular Weight: 699.26 g/mol
• Exact Mass: 698.27
• IUPAC Name: 5-[6-[3-(5-amino-4-cyanothiophen-3-yl)-3-methylazetidin-1-yl]-5-formyl-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=O)c(N2CC(C)(c3csc(N)c3C#N)C2)n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C25H28ClN9O3S.C7H12FN/c1-25(16-11-39-20(28)14(16)8-27)12-34(13-25)22-15(10-36)21(29-24(30-22)38-4)33-6-5-7-35-17(9-33)18(26)19(31-35)23(37)32(2)3;8-6-4-7-2-1-3-9(7)5-6/h10-11H,5-7,9,12-13,28H2,1-4H3;6-7H,1-5H2
• InChIKey: YVYCAGRQZUWMHT-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 149.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.26
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-[3-(5-amino-4-cyanothiophen-3-yl)-3-methylazetidin-1-yl]-5-formyl-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-[3-(5-amino-4-cyanothiophen-3-yl)-3-methylazetidin-1-yl]-5-formyl-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 176920898) is 5-[6-[3-(5-amino-4-cyanothiophen-3-yl)-3-methylazetidin-1-yl]-5-formyl-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-[3-(5-amino-4-cyanothiophen-3-yl)-3-methylazetidin-1-yl]-5-formyl-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-[3-(5-amino-4-cyanothiophen-3-yl)-3-methylazetidin-1-yl]-5-formyl-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=O)c(N2CC(C)(c3csc(N)c3C#N)C2)n1.FC1CC2CCCN2C1.

What is the InChIKey of 5-[6-[3-(5-amino-4-cyanothiophen-3-yl)-3-methylazetidin-1-yl]-5-formyl-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 YVYCAGRQZUWMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN9O3S.C7H12FN/c1-25(16-11-39-20(28)14(16)8-27)12-34(13-25)22-15(10-36)21(29-24(30-22)38-4)33-6-5-7-35-17(9-33)18(26)19(31-35)23(37)32(2)3;8-6-4-7-2-1-3-9(7)5-6/h10-11H,5-7,9,12-13,28H2,1-4H3;6-7H,1-5H2.

What are the key properties of 5-[6-[3-(5-amino-4-cyanothiophen-3-yl)-3-methylazetidin-1-yl]-5-formyl-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-[3-(5-amino-4-cyanothiophen-3-yl)-3-methylazetidin-1-yl]-5-formyl-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 699.26 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[3-(5-amino-4-cyanothiophen-3-yl)-3-methylazetidin-1-yl]-5-formyl-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 176920898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).