1-[(4R)-7-[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]-1,7-diazaspiro[3.4]octane-1-carbonyl]-5-methylimidazole-4-carbonitrile

C37H32ClF3N10O2S — CID 177021670

About 1-[(4R)-7-[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]-1,7-diazaspiro[3.4]octane-1-carbonyl]-5-methylimidazole-4-carbonitrile

1-[(4R)-7-[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]-1,7-diazaspiro[3.4]octane-1-carbonyl]-5-methylimidazole-4-carbonitrile (PubChem CID 177021670) has the molecular formula C37H32ClF3N10O2S and a molecular weight of 773.25 g/mol. Its IUPAC name is 1-[(4R)-7-[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]-1,7-diazaspiro[3.4]octane-1-carbonyl]-5-methylimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[(4R)-7-[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]-1,7-diazaspiro[3.4]octane-1-carbonyl]-5-methylimidazole-4-carbonitrile
• PubChem CID: 177021670
• Molecular Formula: C37H32ClF3N10O2S
• Molecular Weight: 773.25 g/mol
• Exact Mass: 772.21
• IUPAC Name: 1-[(4R)-7-[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]-1,7-diazaspiro[3.4]octane-1-carbonyl]-5-methylimidazole-4-carbonitrile
• SMILES: Cc1c(C#N)ncn1C(=O)N1CC[C@@]12CCN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc13)C2
• InChI: InChI=1S/C37H32ClF3N10O2S/c1-19-26(14-43)45-18-50(19)35(52)51-10-7-36(51)6-9-48(16-36)33-22-11-24(38)28(21-3-4-25(40)31-27(21)23(13-42)32(44)54-31)29(41)30(22)46-34(47-33)53-17-37-5-2-8-49(37)15-20(39)12-37/h3-4,11,18,20H,2,5-10,12,15-17,44H2,1H3/t20-,36-,37+/m1/s1
• InChIKey: UJHFRWGDFYQJPW-AJIPMMRKSA-N
• XLogP: 6.55
• TPSA: 153.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.25
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-7-[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]-1,7-diazaspiro[3.4]octane-1-carbonyl]-5-methylimidazole-4-carbonitrile?

The IUPAC name of 1-[(4R)-7-[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]-1,7-diazaspiro[3.4]octane-1-carbonyl]-5-methylimidazole-4-carbonitrile (CID 177021670) is 1-[(4R)-7-[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]-1,7-diazaspiro[3.4]octane-1-carbonyl]-5-methylimidazole-4-carbonitrile.

What is the SMILES notation for 1-[(4R)-7-[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]-1,7-diazaspiro[3.4]octane-1-carbonyl]-5-methylimidazole-4-carbonitrile?

The canonical SMILES for 1-[(4R)-7-[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]-1,7-diazaspiro[3.4]octane-1-carbonyl]-5-methylimidazole-4-carbonitrile is Cc1c(C#N)ncn1C(=O)N1CC[C@@]12CCN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc13)C2.

What is the InChIKey of 1-[(4R)-7-[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]-1,7-diazaspiro[3.4]octane-1-carbonyl]-5-methylimidazole-4-carbonitrile?

The InChIKey is UJHFRWGDFYQJPW-AJIPMMRKSA-N. The full InChI is InChI=1S/C37H32ClF3N10O2S/c1-19-26(14-43)45-18-50(19)35(52)51-10-7-36(51)6-9-48(16-36)33-22-11-24(38)28(21-3-4-25(40)31-27(21)23(13-42)32(44)54-31)29(41)30(22)46-34(47-33)53-17-37-5-2-8-49(37)15-20(39)12-37/h3-4,11,18,20H,2,5-10,12,15-17,44H2,1H3/t20-,36-,37+/m1/s1.

What are the key properties of 1-[(4R)-7-[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]-1,7-diazaspiro[3.4]octane-1-carbonyl]-5-methylimidazole-4-carbonitrile?

1-[(4R)-7-[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]-1,7-diazaspiro[3.4]octane-1-carbonyl]-5-methylimidazole-4-carbonitrile has a molecular weight of 773.25 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-7-[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]-1,7-diazaspiro[3.4]octane-1-carbonyl]-5-methylimidazole-4-carbonitrile is sourced from PubChem (CID 177021670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).