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

C43H44F2N8O2 — CID 168894402

IUPAC4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide
SMILESC[C@H](Oc1nc2c(F)c(-c3cccc4ccc(F)cc34)c(CCC#N)cc2c2c1cc(-c1cnn(C)c1C(=O)N(C)C)n2[C@H]1[C@H]2CN[C@@H]1C2)[C@@H]1CCCN1C
InChIInChI=1S/C43H44F2N8O2/c1-23(34-12-8-16-51(34)4)55-42-31-20-35(32-22-48-52(5)41(32)43(54)50(2)3)53(39-26-18-33(39)47-21-26)40(31)30-17-25(10-7-15-46)36(37(45)38(30)49-42)28-11-6-9-24-13-14-27(44)19-29(24)28/h6,9,11,13-14,17,19-20,22-23,26,33-34,39,47H,7-8,10,12,16,18,21H2,1-5H3/t23-,26+,33+,34-,39-/m0/s1
InChIKeyAYSNPBRUYVCNOF-UVFVXRRYSA-N
MW742.88 g/mol
LogP7.24
Rot. Bonds9

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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide (PubChem CID 168894402) has the molecular formula C43H44F2N8O2 and a molecular weight of 742.88 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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide
PubChem CID168894402
Molecular FormulaC43H44F2N8O2
Molecular Weight742.88 g/mol
Exact Mass742.36
IUPAC Name4-[1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide
SMILESC[C@H](Oc1nc2c(F)c(-c3cccc4ccc(F)cc34)c(CCC#N)cc2c2c1cc(-c1cnn(C)c1C(=O)N(C)C)n2[C@H]1[C@H]2CN[C@@H]1C2)[C@@H]1CCCN1C
InChIInChI=1S/C43H44F2N8O2/c1-23(34-12-8-16-51(34)4)55-42-31-20-35(32-22-48-52(5)41(32)43(54)50(2)3)53(39-26-18-33(39)47-21-26)40(31)30-17-25(10-7-15-46)36(37(45)38(30)49-42)28-11-6-9-24-13-14-27(44)19-29(24)28/h6,9,11,13-14,17,19-20,22-23,26,33-34,39,47H,7-8,10,12,16,18,21H2,1-5H3/t23-,26+,33+,34-,39-/m0/s1
InChIKeyAYSNPBRUYVCNOF-UVFVXRRYSA-N
XLogP7.24
TPSA104.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.88
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide (CID 168894402) 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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide is C[C@H](Oc1nc2c(F)c(-c3cccc4ccc(F)cc34)c(CCC#N)cc2c2c1cc(-c1cnn(C)c1C(=O)N(C)C)n2[C@H]1[C@H]2CN[C@@H]1C2)[C@@H]1CCCN1C.
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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide?
The InChIKey is AYSNPBRUYVCNOF-UVFVXRRYSA-N. The full InChI is InChI=1S/C43H44F2N8O2/c1-23(34-12-8-16-51(34)4)55-42-31-20-35(32-22-48-52(5)41(32)43(54)50(2)3)53(39-26-18-33(39)47-21-26)40(31)30-17-25(10-7-15-46)36(37(45)38(30)49-42)28-11-6-9-24-13-14-27(44)19-29(24)28/h6,9,11,13-14,17,19-20,22-23,26,33-34,39,47H,7-8,10,12,16,18,21H2,1-5H3/t23-,26+,33+,34-,39-/m0/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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide has a molecular weight of 742.88 g/mol, XLogP of 7.24, 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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide is sourced from PubChem (CID 168894402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).