2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[5-(3-fluoro-1,2,4-triazole-1-carbonyl)-4-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C37H35ClF4N10O2S — CID 171827170

About 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[5-(3-fluoro-1,2,4-triazole-1-carbonyl)-4-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-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-[5-(3-fluoro-1,2,4-triazole-1-carbonyl)-4-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 171827170) has the molecular formula C37H35ClF4N10O2S and a molecular weight of 795.27 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-[5-(3-fluoro-1,2,4-triazole-1-carbonyl)-4-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-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-[5-(3-fluoro-1,2,4-triazole-1-carbonyl)-4-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 171827170
• Molecular Formula: C37H35ClF4N10O2S
• Molecular Weight: 795.27 g/mol
• Exact Mass: 794.23
• 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-[5-(3-fluoro-1,2,4-triazole-1-carbonyl)-4-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CC(C)C1C2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(Cl)cc34)C2CN1C(=O)n1cnc(F)n1
• InChI: InChI=1S/C37H35ClF4N10O2S/c1-17(2)30-19-6-9-50(25(19)14-51(30)36(53)52-16-45-34(42)48-52)33-21-10-23(38)27(20-4-5-24(40)31-26(20)22(12-43)32(44)55-31)28(41)29(21)46-35(47-33)54-15-37-7-3-8-49(37)13-18(39)11-37/h4-5,10,16-19,25,30H,3,6-9,11,13-15,44H2,1-2H3/t18-,19?,25?,30?,37+/m1/s1
• InChIKey: MBCBHZRLIADQOG-MJVFEEPESA-N
• XLogP: 6.79
• TPSA: 142.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.27
LogP ≤ 5	6.79
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-[5-(3-fluoro-1,2,4-triazole-1-carbonyl)-4-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-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-[5-(3-fluoro-1,2,4-triazole-1-carbonyl)-4-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 171827170) is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[5-(3-fluoro-1,2,4-triazole-1-carbonyl)-4-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-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-[5-(3-fluoro-1,2,4-triazole-1-carbonyl)-4-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-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-[5-(3-fluoro-1,2,4-triazole-1-carbonyl)-4-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CC(C)C1C2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(Cl)cc34)C2CN1C(=O)n1cnc(F)n1.

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-[5-(3-fluoro-1,2,4-triazole-1-carbonyl)-4-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is MBCBHZRLIADQOG-MJVFEEPESA-N. The full InChI is InChI=1S/C37H35ClF4N10O2S/c1-17(2)30-19-6-9-50(25(19)14-51(30)36(53)52-16-45-34(42)48-52)33-21-10-23(38)27(20-4-5-24(40)31-26(20)22(12-43)32(44)55-31)28(41)29(21)46-35(47-33)54-15-37-7-3-8-49(37)13-18(39)11-37/h4-5,10,16-19,25,30H,3,6-9,11,13-15,44H2,1-2H3/t18-,19?,25?,30?,37+/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-[5-(3-fluoro-1,2,4-triazole-1-carbonyl)-4-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-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-[5-(3-fluoro-1,2,4-triazole-1-carbonyl)-4-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 795.27 g/mol, XLogP of 6.79, 6 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-[5-(3-fluoro-1,2,4-triazole-1-carbonyl)-4-propan-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 171827170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).