2-amino-4-[13-(6-azabicyclo[3.1.1]heptan-3-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C32H32ClF2N7O2S — CID 176724733

About 2-amino-4-[13-(6-azabicyclo[3.1.1]heptan-3-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[13-(6-azabicyclo[3.1.1]heptan-3-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 176724733) has the molecular formula C32H32ClF2N7O2S and a molecular weight of 652.17 g/mol. Its IUPAC name is 2-amino-4-[13-(6-azabicyclo[3.1.1]heptan-3-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[13-(6-azabicyclo[3.1.1]heptan-3-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 176724733
• Molecular Formula: C32H32ClF2N7O2S
• Molecular Weight: 652.17 g/mol
• Exact Mass: 651.20
• IUPAC Name: 2-amino-4-[13-(6-azabicyclo[3.1.1]heptan-3-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@H](Oc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2C1CC2CC(C1)N2)[C@@H]1CCCN1C
• InChI: InChI=1S/C32H32ClF2N7O2S/c1-14(21-4-3-7-41(21)2)44-32-39-27-24-28(43-9-8-42(31(24)40-32)17-11-15-10-16(12-17)38-15)25(33)23(26(27)35)18-5-6-20(34)29-22(18)19(13-36)30(37)45-29/h5-6,14-17,21,38H,3-4,7-12,37H2,1-2H3/t14-,15?,16?,17?,21-/m0/s1
• InChIKey: JWSQGCXIPIZRCC-VJBWERRDSA-N
• XLogP: 5.85
• TPSA: 112.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.17
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-(6-azabicyclo[3.1.1]heptan-3-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[13-(6-azabicyclo[3.1.1]heptan-3-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 176724733) is 2-amino-4-[13-(6-azabicyclo[3.1.1]heptan-3-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[13-(6-azabicyclo[3.1.1]heptan-3-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[13-(6-azabicyclo[3.1.1]heptan-3-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@H](Oc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2C1CC2CC(C1)N2)[C@@H]1CCCN1C.

What is the InChIKey of 2-amino-4-[13-(6-azabicyclo[3.1.1]heptan-3-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is JWSQGCXIPIZRCC-VJBWERRDSA-N. The full InChI is InChI=1S/C32H32ClF2N7O2S/c1-14(21-4-3-7-41(21)2)44-32-39-27-24-28(43-9-8-42(31(24)40-32)17-11-15-10-16(12-17)38-15)25(33)23(26(27)35)18-5-6-20(34)29-22(18)19(13-36)30(37)45-29/h5-6,14-17,21,38H,3-4,7-12,37H2,1-2H3/t14-,15?,16?,17?,21-/m0/s1.

What are the key properties of 2-amino-4-[13-(6-azabicyclo[3.1.1]heptan-3-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[13-(6-azabicyclo[3.1.1]heptan-3-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 652.17 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-(6-azabicyclo[3.1.1]heptan-3-yl)-8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176724733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).