2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-(1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C34H30ClF3N10O2S — CID 170407277

About 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-(1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-(1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170407277) has the molecular formula C34H30ClF3N10O2S and a molecular weight of 735.20 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-(1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-(1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170407277
• Molecular Formula: C34H30ClF3N10O2S
• Molecular Weight: 735.20 g/mol
• Exact Mass: 734.19
• IUPAC Name: 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-(1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CC[C@]6(CCN6C(=O)n6cncn6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H30ClF3N10O2S/c35-22-10-20-27(26(38)25(22)19-2-3-23(37)28-24(19)21(12-39)29(40)51-28)43-31(50-15-34-4-1-7-46(34)13-18(36)11-34)44-30(20)45-8-5-33(14-45)6-9-47(33)32(49)48-17-41-16-42-48/h2-3,10,16-18H,1,4-9,11,13-15,40H2/t18-,33+,34+/m1/s1
• InChIKey: RDCHVVWXHDGGQY-FOOSJENQSA-N
• XLogP: 5.77
• TPSA: 142.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.20
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-(1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-(1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170407277) is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-(1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-(1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-(1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CC[C@]6(CCN6C(=O)n6cncn6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-(1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is RDCHVVWXHDGGQY-FOOSJENQSA-N. The full InChI is InChI=1S/C34H30ClF3N10O2S/c35-22-10-20-27(26(38)25(22)19-2-3-23(37)28-24(19)21(12-39)29(40)51-28)43-31(50-15-34-4-1-7-46(34)13-18(36)11-34)44-30(20)45-8-5-33(14-45)6-9-47(33)32(49)48-17-41-16-42-48/h2-3,10,16-18H,1,4-9,11,13-15,40H2/t18-,33+,34+/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-(1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-(1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 735.20 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-1-(1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170407277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).