2-amino-4-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-spiro[2.3]hexan-6-yl-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

C32H31ClF2N6O2S — CID 176725018

About 2-amino-4-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-spiro[2.3]hexan-6-yl-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-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-spiro[2.3]hexan-6-yl-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 176725018) has the molecular formula C32H31ClF2N6O2S and a molecular weight of 637.16 g/mol. Its IUPAC name is 2-amino-4-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-spiro[2.3]hexan-6-yl-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-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-spiro[2.3]hexan-6-yl-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: 176725018
• Molecular Formula: C32H31ClF2N6O2S
• Molecular Weight: 637.16 g/mol
• Exact Mass: 636.19
• IUPAC Name: 2-amino-4-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-spiro[2.3]hexan-6-yl-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)OCCN2C1CCC12CC2)[C@@H]1CCCN1C
• InChI: InChI=1S/C32H31ClF2N6O2S/c1-15(19-4-3-11-40(19)2)43-31-38-26-23-27(42-13-12-41(30(23)39-31)20-7-8-32(20)9-10-32)24(33)22(25(26)35)16-5-6-18(34)28-21(16)17(14-36)29(37)44-28/h5-6,15,19-20H,3-4,7-13,37H2,1-2H3/t15-,19-,20?/m0/s1
• InChIKey: LWSGCHHFELODHN-YMNQCSKTSA-N
• XLogP: 6.90
• TPSA: 100.53 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	637.16
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-spiro[2.3]hexan-6-yl-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-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-spiro[2.3]hexan-6-yl-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 176725018) is 2-amino-4-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-spiro[2.3]hexan-6-yl-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-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-spiro[2.3]hexan-6-yl-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-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-spiro[2.3]hexan-6-yl-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)OCCN2C1CCC12CC2)[C@@H]1CCCN1C.

What is the InChIKey of 2-amino-4-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-spiro[2.3]hexan-6-yl-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 LWSGCHHFELODHN-YMNQCSKTSA-N. The full InChI is InChI=1S/C32H31ClF2N6O2S/c1-15(19-4-3-11-40(19)2)43-31-38-26-23-27(42-13-12-41(30(23)39-31)20-7-8-32(20)9-10-32)24(33)22(25(26)35)16-5-6-18(34)28-21(16)17(14-36)29(37)44-28/h5-6,15,19-20H,3-4,7-13,37H2,1-2H3/t15-,19-,20?/m0/s1.

What are the key properties of 2-amino-4-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-spiro[2.3]hexan-6-yl-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-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-spiro[2.3]hexan-6-yl-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 637.16 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[8-chloro-6-fluoro-3-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-13-spiro[2.3]hexan-6-yl-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 176725018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).