2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

C32H30F6N6O3S — CID 168976724

About 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 168976724) has the molecular formula C32H30F6N6O3S and a molecular weight of 692.69 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 168976724
• Molecular Formula: C32H30F6N6O3S
• Molecular Weight: 692.69 g/mol
• Exact Mass: 692.20
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: COC[C@@H]1C[C@@H](Oc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)CN1
• InChI: InChI=1S/C32H30F6N6O3S/c1-45-13-16-7-17(11-41-16)47-29-19-8-21(32(36,37)38)24(18-3-4-22(34)27-23(18)20(10-39)28(40)48-27)25(35)26(19)42-30(43-29)46-14-31-5-2-6-44(31)12-15(33)9-31/h3-4,8,15-17,41H,2,5-7,9,11-14,40H2,1H3/t15-,16+,17-,31+/m1/s1
• InChIKey: NRTLMXNCGDMQLY-YYSVOXLCSA-N
• XLogP: 5.97
• TPSA: 118.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.69
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 168976724) is 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is COC[C@@H]1C[C@@H](Oc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)CN1.

What is the InChIKey of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is NRTLMXNCGDMQLY-YYSVOXLCSA-N. The full InChI is InChI=1S/C32H30F6N6O3S/c1-45-13-16-7-17(11-41-16)47-29-19-8-21(32(36,37)38)24(18-3-4-22(34)27-23(18)20(10-39)28(40)48-27)25(35)26(19)42-30(43-29)46-14-31-5-2-6-44(31)12-15(33)9-31/h3-4,8,15-17,41H,2,5-7,9,11-14,40H2,1H3/t15-,16+,17-,31+/m1/s1.

What are the key properties of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 692.69 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168976724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).