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

C29H25F6N7OS — CID 172556455

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

1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2-methylazetidine-3-carbonitrile (PubChem CID 172556455) has the molecular formula C29H25F6N7OS and a molecular weight of 633.62 g/mol. Its IUPAC name is 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2-methylazetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2-methylazetidine-3-carbonitrile
• PubChem CID: 172556455
• Molecular Formula: C29H25F6N7OS
• Molecular Weight: 633.62 g/mol
• Exact Mass: 633.17
• IUPAC Name: 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2-methylazetidine-3-carbonitrile
• SMILES: CC1C(C#N)CN1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(C(F)(F)F)cc12
• InChI: InChI=1S/C29H25F6N7OS/c1-13-14(9-36)10-42(13)25-17-7-18(29(33,34)35)20(16-3-4-19(31)24-23(16)38-26(37)44-24)21(32)22(17)39-27(40-25)43-12-28-5-2-6-41(28)11-15(30)8-28/h3-4,7,13-15H,2,5-6,8,10-12H2,1H3,(H2,37,38)/t13?,14?,15-,28+/m1/s1
• InChIKey: SACNCYDYWSEGQH-DBFMEOGBSA-N
• XLogP: 6.09
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.62
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2-methylazetidine-3-carbonitrile (CID 172556455) is 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2-methylazetidine-3-carbonitrile.

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

The canonical SMILES for 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2-methylazetidine-3-carbonitrile is CC1C(C#N)CN1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(C(F)(F)F)cc12.

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

The InChIKey is SACNCYDYWSEGQH-DBFMEOGBSA-N. The full InChI is InChI=1S/C29H25F6N7OS/c1-13-14(9-36)10-42(13)25-17-7-18(29(33,34)35)20(16-3-4-19(31)24-23(16)38-26(37)44-24)21(32)22(17)39-27(40-25)43-12-28-5-2-6-41(28)11-15(30)8-28/h3-4,7,13-15H,2,5-6,8,10-12H2,1H3,(H2,37,38)/t13?,14?,15-,28+/m1/s1.

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

1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2-methylazetidine-3-carbonitrile has a molecular weight of 633.62 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2-methylazetidine-3-carbonitrile is sourced from PubChem (CID 172556455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).