N-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N-(cyanomethyl)triazole-2-carboxamide

C30H22ClF3N10O2S — CID 171827240

About N-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N-(cyanomethyl)triazole-2-carboxamide

N-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N-(cyanomethyl)triazole-2-carboxamide (PubChem CID 171827240) has the molecular formula C30H22ClF3N10O2S and a molecular weight of 679.09 g/mol. Its IUPAC name is N-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N-(cyanomethyl)triazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N-(cyanomethyl)triazole-2-carboxamide
• PubChem CID: 171827240
• Molecular Formula: C30H22ClF3N10O2S
• Molecular Weight: 679.09 g/mol
• Exact Mass: 678.13
• IUPAC Name: N-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N-(cyanomethyl)triazole-2-carboxamide
• SMILES: N#CCN(C(=O)n1nccn1)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12
• InChI: InChI=1S/C30H22ClF3N10O2S/c31-19-10-17-24(23(34)22(19)16-2-3-20(33)25-21(16)18(12-36)26(37)47-25)40-28(46-14-30-4-1-8-42(30)13-15(32)11-30)41-27(17)43(9-5-35)29(45)44-38-6-7-39-44/h2-3,6-7,10,15H,1,4,8-9,11,13-14,37H2/t15-,30+/m1/s1
• InChIKey: SMCRKSXJMKAHGC-FOGNVHKLSA-N
• XLogP: 5.44
• TPSA: 162.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.09
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N-(cyanomethyl)triazole-2-carboxamide?

The IUPAC name of N-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N-(cyanomethyl)triazole-2-carboxamide (CID 171827240) is N-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N-(cyanomethyl)triazole-2-carboxamide.

What is the SMILES notation for N-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N-(cyanomethyl)triazole-2-carboxamide?

The canonical SMILES for N-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N-(cyanomethyl)triazole-2-carboxamide is N#CCN(C(=O)n1nccn1)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12.

What is the InChIKey of N-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N-(cyanomethyl)triazole-2-carboxamide?

The InChIKey is SMCRKSXJMKAHGC-FOGNVHKLSA-N. The full InChI is InChI=1S/C30H22ClF3N10O2S/c31-19-10-17-24(23(34)22(19)16-2-3-20(33)25-21(16)18(12-36)26(37)47-25)40-28(46-14-30-4-1-8-42(30)13-15(32)11-30)41-27(17)43(9-5-35)29(45)44-38-6-7-39-44/h2-3,6-7,10,15H,1,4,8-9,11,13-14,37H2/t15-,30+/m1/s1.

What are the key properties of N-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N-(cyanomethyl)triazole-2-carboxamide?

N-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N-(cyanomethyl)triazole-2-carboxamide has a molecular weight of 679.09 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N-(cyanomethyl)triazole-2-carboxamide is sourced from PubChem (CID 171827240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).