2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

C37H33F6N9O3S — CID 170768602

About 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-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-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 170768602) has the molecular formula C37H33F6N9O3S and a molecular weight of 797.79 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-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-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-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 170768602
• Molecular Formula: C37H33F6N9O3S
• Molecular Weight: 797.79 g/mol
• Exact Mass: 797.23
• 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-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5CCn6nc(C(=O)N7CC[C@H](O)C7)cc6C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C37H33F6N9O3S/c38-18-12-36(5-1-6-51(36)14-18)17-55-35-46-30-22(33(47-35)49-8-9-52-19(15-49)10-26(48-52)34(54)50-7-4-20(53)16-50)11-24(37(41,42)43)28(29(30)40)21-2-3-25(39)31-27(21)23(13-44)32(45)56-31/h2-3,10-11,18,20,53H,1,4-9,12,14-17,45H2/t18-,20+,36+/m1/s1
• InChIKey: RPPLPFBKSVVVGO-FANKHZBVSA-N
• XLogP: 5.64
• TPSA: 149.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.79
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-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-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 170768602) is 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-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-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-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-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5CCn6nc(C(=O)N7CC[C@H](O)C7)cc6C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

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-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is RPPLPFBKSVVVGO-FANKHZBVSA-N. The full InChI is InChI=1S/C37H33F6N9O3S/c38-18-12-36(5-1-6-51(36)14-18)17-55-35-46-30-22(33(47-35)49-8-9-52-19(15-49)10-26(48-52)34(54)50-7-4-20(53)16-50)11-24(37(41,42)43)28(29(30)40)21-2-3-25(39)31-27(21)23(13-44)32(45)56-31/h2-3,10-11,18,20,53H,1,4-9,12,14-17,45H2/t18-,20+,36+/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-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-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-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 797.79 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 12 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-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170768602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).