2-amino-7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile

C33H30F5N7O3S — CID 176778710

About 2-amino-7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 176778710) has the molecular formula C33H30F5N7O3S and a molecular weight of 699.71 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 176778710
• Molecular Formula: C33H30F5N7O3S
• Molecular Weight: 699.71 g/mol
• Exact Mass: 699.21
• IUPAC Name: 2-amino-7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1C[C@H](Oc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3cc(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)nc23)C[C@H]1C
• InChI: InChI=1S/C33H30F5N7O3S/c1-3-24(46)45-14-18(9-16(45)2)48-30-26-23(41-31(43-30)47-15-32-7-4-8-44(32)13-17(34)11-32)10-20(28(42-26)33(36,37)38)19-5-6-22(35)27-25(19)21(12-39)29(40)49-27/h3,5-6,10,16-18H,1,4,7-9,11,13-15,40H2,2H3/t16-,17-,18-,32+/m1/s1
• InChIKey: BGEWVUGKWFWEJR-UACBGPAISA-N
• XLogP: 6.03
• TPSA: 130.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.71
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile (CID 176778710) is 2-amino-7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile is C=CC(=O)N1C[C@H](Oc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3cc(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)nc23)C[C@H]1C.

What is the InChIKey of 2-amino-7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is BGEWVUGKWFWEJR-UACBGPAISA-N. The full InChI is InChI=1S/C33H30F5N7O3S/c1-3-24(46)45-14-18(9-16(45)2)48-30-26-23(41-31(43-30)47-15-32-7-4-8-44(32)13-17(34)11-32)10-20(28(42-26)33(36,37)38)19-5-6-22(35)27-25(19)21(12-39)29(40)49-27/h3,5-6,10,16-18H,1,4,7-9,11,13-15,40H2,2H3/t16-,17-,18-,32+/m1/s1.

What are the key properties of 2-amino-7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile?

2-amino-7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 699.71 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)pyrido[3,2-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176778710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).