4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide

C42H42F2N8O2 — CID 170732165

About 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide

4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide (PubChem CID 170732165) has the molecular formula C42H42F2N8O2 and a molecular weight of 728.85 g/mol. Its IUPAC name is 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide
• PubChem CID: 170732165
• Molecular Formula: C42H42F2N8O2
• Molecular Weight: 728.85 g/mol
• Exact Mass: 728.34
• IUPAC Name: 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide
• SMILES: CN(C)C(=O)c1c(-c2cc3c(OC[C@@H]4CCCN4C)nc4c(F)c(-c5cccc6ccc(F)cc56)c(CCC#N)cc4c3n2[C@H]2[C@H]3CN[C@@H]2C3)cnn1C
• InChI: InChI=1S/C42H42F2N8O2/c1-49(2)42(53)40-32(21-47-51(40)4)34-19-31-39(52(34)38-25-17-33(38)46-20-25)30-16-24(9-6-14-45)35(28-11-5-8-23-12-13-26(43)18-29(23)28)36(44)37(30)48-41(31)54-22-27-10-7-15-50(27)3/h5,8,11-13,16,18-19,21,25,27,33,38,46H,6-7,9-10,15,17,20,22H2,1-4H3/t25-,27+,33-,38+/m1/s1
• InChIKey: VUTYPEGPWJLMCY-JIIGBMHBSA-N
• XLogP: 6.85
• TPSA: 104.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.85
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide?

The IUPAC name of 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide (CID 170732165) is 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide.

What is the SMILES notation for 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide?

The canonical SMILES for 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide is CN(C)C(=O)c1c(-c2cc3c(OC[C@@H]4CCCN4C)nc4c(F)c(-c5cccc6ccc(F)cc56)c(CCC#N)cc4c3n2[C@H]2[C@H]3CN[C@@H]2C3)cnn1C.

What is the InChIKey of 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide?

The InChIKey is VUTYPEGPWJLMCY-JIIGBMHBSA-N. The full InChI is InChI=1S/C42H42F2N8O2/c1-49(2)42(53)40-32(21-47-51(40)4)34-19-31-39(52(34)38-25-17-33(38)46-20-25)30-16-24(9-6-14-45)35(28-11-5-8-23-12-13-26(43)18-29(23)28)36(44)37(30)48-41(31)54-22-27-10-7-15-50(27)3/h5,8,11-13,16,18-19,21,25,27,33,38,46H,6-7,9-10,15,17,20,22H2,1-4H3/t25-,27+,33-,38+/m1/s1.

What are the key properties of 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide?

4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide has a molecular weight of 728.85 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide is sourced from PubChem (CID 170732165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).