4-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide

C41H42F2N8O2 — CID 174257397

IUPAC4-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide
SMILESCN(C)C(=O)c1c(-c2cc3c(OCC4CCCN4C)nc4c(F)c(-c5cccc6ccc(F)cc56)c(CCC#N)cc4c3n2C2CCNC2)cnn1C
InChIInChI=1S/C41H42F2N8O2/c1-48(2)41(52)39-33(22-46-50(39)4)34-20-32-38(51(34)27-14-16-45-21-27)31-18-25(9-6-15-44)35(29-11-5-8-24-12-13-26(42)19-30(24)29)36(43)37(31)47-40(32)53-23-28-10-7-17-49(28)3/h5,8,11-13,18-20,22,27-28,45H,6-7,9-10,14,16-17,21,23H2,1-4H3
InChIKeyNUNNIDXPLDXCKN-UHFFFAOYSA-N
MW716.84 g/mol
LogP6.85
Rot. Bonds9

About 4-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide

4-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide (PubChem CID 174257397) has the molecular formula C41H42F2N8O2 and a molecular weight of 716.84 g/mol. Its IUPAC name is 4-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide
PubChem CID174257397
Molecular FormulaC41H42F2N8O2
Molecular Weight716.84 g/mol
Exact Mass716.34
IUPAC Name4-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide
SMILESCN(C)C(=O)c1c(-c2cc3c(OCC4CCCN4C)nc4c(F)c(-c5cccc6ccc(F)cc56)c(CCC#N)cc4c3n2C2CCNC2)cnn1C
InChIInChI=1S/C41H42F2N8O2/c1-48(2)41(52)39-33(22-46-50(39)4)34-20-32-38(51(34)27-14-16-45-21-27)31-18-25(9-6-15-44)35(29-11-5-8-24-12-13-26(42)19-30(24)29)36(43)37(31)47-40(32)53-23-28-10-7-17-49(28)3/h5,8,11-13,18-20,22,27-28,45H,6-7,9-10,14,16-17,21,23H2,1-4H3
InChIKeyNUNNIDXPLDXCKN-UHFFFAOYSA-N
XLogP6.85
TPSA104.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.84
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[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-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide?
The IUPAC name of 4-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide (CID 174257397) is 4-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide is CN(C)C(=O)c1c(-c2cc3c(OCC4CCCN4C)nc4c(F)c(-c5cccc6ccc(F)cc56)c(CCC#N)cc4c3n2C2CCNC2)cnn1C.
What is the InChIKey of 4-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide?
The InChIKey is NUNNIDXPLDXCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F2N8O2/c1-48(2)41(52)39-33(22-46-50(39)4)34-20-32-38(51(34)27-14-16-45-21-27)31-18-25(9-6-15-44)35(29-11-5-8-24-12-13-26(42)19-30(24)29)36(43)37(31)47-40(32)53-23-28-10-7-17-49(28)3/h5,8,11-13,18-20,22,27-28,45H,6-7,9-10,14,16-17,21,23H2,1-4H3.
What are the key properties of 4-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide?
4-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide has a molecular weight of 716.84 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-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1-methylpyrrolidin-2-yl)methoxy]-1-pyrrolidin-3-ylpyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide is sourced from PubChem (CID 174257397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).