(2S)-1-[4-[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]-6-hydroxy-1,4-diazepane-1-carbonyl]azetidine-2-carbonitrile

C35H33ClF3N9O3S — CID 170059641

About (2S)-1-[4-[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]-6-hydroxy-1,4-diazepane-1-carbonyl]azetidine-2-carbonitrile

(2S)-1-[4-[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]-6-hydroxy-1,4-diazepane-1-carbonyl]azetidine-2-carbonitrile (PubChem CID 170059641) has the molecular formula C35H33ClF3N9O3S and a molecular weight of 752.22 g/mol. Its IUPAC name is (2S)-1-[4-[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]-6-hydroxy-1,4-diazepane-1-carbonyl]azetidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-1-[4-[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]-6-hydroxy-1,4-diazepane-1-carbonyl]azetidine-2-carbonitrile
• PubChem CID: 170059641
• Molecular Formula: C35H33ClF3N9O3S
• Molecular Weight: 752.22 g/mol
• Exact Mass: 751.21
• IUPAC Name: (2S)-1-[4-[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]-6-hydroxy-1,4-diazepane-1-carbonyl]azetidine-2-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCN(C(=O)N6CC[C@H]6C#N)CC(O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H33ClF3N9O3S/c36-24-10-22-29(28(39)27(24)21-2-3-25(38)30-26(21)23(13-41)31(42)52-30)43-33(51-17-35-5-1-6-47(35)14-18(37)11-35)44-32(22)45-8-9-46(16-20(49)15-45)34(50)48-7-4-19(48)12-40/h2-3,10,18-20,49H,1,4-9,11,14-17,42H2/t18-,19+,20?,35+/m1/s1
• InChIKey: IUXMWLCMKHPSLE-WLYYHXJASA-N
• XLogP: 5.05
• TPSA: 158.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.22
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[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]-6-hydroxy-1,4-diazepane-1-carbonyl]azetidine-2-carbonitrile?

The IUPAC name of (2S)-1-[4-[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]-6-hydroxy-1,4-diazepane-1-carbonyl]azetidine-2-carbonitrile (CID 170059641) is (2S)-1-[4-[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]-6-hydroxy-1,4-diazepane-1-carbonyl]azetidine-2-carbonitrile.

What is the SMILES notation for (2S)-1-[4-[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]-6-hydroxy-1,4-diazepane-1-carbonyl]azetidine-2-carbonitrile?

The canonical SMILES for (2S)-1-[4-[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]-6-hydroxy-1,4-diazepane-1-carbonyl]azetidine-2-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCN(C(=O)N6CC[C@H]6C#N)CC(O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of (2S)-1-[4-[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]-6-hydroxy-1,4-diazepane-1-carbonyl]azetidine-2-carbonitrile?

The InChIKey is IUXMWLCMKHPSLE-WLYYHXJASA-N. The full InChI is InChI=1S/C35H33ClF3N9O3S/c36-24-10-22-29(28(39)27(24)21-2-3-25(38)30-26(21)23(13-41)31(42)52-30)43-33(51-17-35-5-1-6-47(35)14-18(37)11-35)44-32(22)45-8-9-46(16-20(49)15-45)34(50)48-7-4-19(48)12-40/h2-3,10,18-20,49H,1,4-9,11,14-17,42H2/t18-,19+,20?,35+/m1/s1.

What are the key properties of (2S)-1-[4-[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]-6-hydroxy-1,4-diazepane-1-carbonyl]azetidine-2-carbonitrile?

(2S)-1-[4-[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]-6-hydroxy-1,4-diazepane-1-carbonyl]azetidine-2-carbonitrile has a molecular weight of 752.22 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[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]-6-hydroxy-1,4-diazepane-1-carbonyl]azetidine-2-carbonitrile is sourced from PubChem (CID 170059641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).