2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile

C38H42F2N8O2 — CID 166791224

About 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile

2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile (PubChem CID 166791224) has the molecular formula C38H42F2N8O2 and a molecular weight of 680.80 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile
• PubChem CID: 166791224
• Molecular Formula: C38H42F2N8O2
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.34
• IUPAC Name: 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile
• SMILES: Cc1cc2[nH]ncc2c(-c2c(C)cc3c(nc(OC(C)[C@@H]4CCCN4C)c4cnn([C@H]5CCN(C(=O)/C=C/CF)[C@H](CC#N)C5)c43)c2F)c1C
• InChI: InChI=1S/C38H42F2N8O2/c1-21-17-30-28(19-42-45-30)34(23(21)3)33-22(2)16-27-36(35(33)40)44-38(50-24(4)31-8-7-14-46(31)5)29-20-43-48(37(27)29)26-11-15-47(25(18-26)10-13-41)32(49)9-6-12-39/h6,9,16-17,19-20,24-26,31H,7-8,10-12,14-15,18H2,1-5H3,(H,42,45)/b9-6+/t24?,25-,26+,31+/m1/s1
• InChIKey: VTSDHFLJMLYVHI-UCLIIKCZSA-N
• XLogP: 7.03
• TPSA: 115.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile (CID 166791224) is 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile is Cc1cc2[nH]ncc2c(-c2c(C)cc3c(nc(OC(C)[C@@H]4CCCN4C)c4cnn([C@H]5CCN(C(=O)/C=C/CF)[C@H](CC#N)C5)c43)c2F)c1C.

What is the InChIKey of 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile?

The InChIKey is VTSDHFLJMLYVHI-UCLIIKCZSA-N. The full InChI is InChI=1S/C38H42F2N8O2/c1-21-17-30-28(19-42-45-30)34(23(21)3)33-22(2)16-27-36(35(33)40)44-38(50-24(4)31-8-7-14-46(31)5)29-20-43-48(37(27)29)26-11-15-47(25(18-26)10-13-41)32(49)9-6-12-39/h6,9,16-17,19-20,24-26,31H,7-8,10-12,14-15,18H2,1-5H3,(H,42,45)/b9-6+/t24?,25-,26+,31+/m1/s1.

What are the key properties of 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile?

2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile has a molecular weight of 680.80 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-4-[1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 166791224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).