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

C38H37F2N7O2 — CID 175983991

IUPAC3-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1H-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)cc2c2[nH]c(-c3cc(C(=O)N(C)C)n(C)n3)cc12)[C@@H]1CCCN1C
InChIInChI=1S/C38H37F2N7O2/c1-21(31-12-8-16-46(31)4)49-37-28-19-29(30-20-32(47(5)44-30)38(48)45(2)3)42-35(28)27-17-23(10-7-15-41)33(34(40)36(27)43-37)25-11-6-9-22-13-14-24(39)18-26(22)25/h6,9,11,13-14,17-21,31,42H,7-8,10,12,16H2,1-5H3/t21-,31-/m0/s1
InChIKeyUFESJQCFQSTUHD-BGOLNKOXSA-N
MW661.76 g/mol
LogP7.23
Rot. Bonds8

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

3-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1H-pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide (PubChem CID 175983991) has the molecular formula C38H37F2N7O2 and a molecular weight of 661.76 g/mol. Its IUPAC name is 3-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1H-pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1H-pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide
PubChem CID175983991
Molecular FormulaC38H37F2N7O2
Molecular Weight661.76 g/mol
Exact Mass661.30
IUPAC Name3-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1H-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)cc2c2[nH]c(-c3cc(C(=O)N(C)C)n(C)n3)cc12)[C@@H]1CCCN1C
InChIInChI=1S/C38H37F2N7O2/c1-21(31-12-8-16-46(31)4)49-37-28-19-29(30-20-32(47(5)44-30)38(48)45(2)3)42-35(28)27-17-23(10-7-15-41)33(34(40)36(27)43-37)25-11-6-9-22-13-14-24(39)18-26(22)25/h6,9,11,13-14,17-21,31,42H,7-8,10,12,16H2,1-5H3/t21-,31-/m0/s1
InChIKeyUFESJQCFQSTUHD-BGOLNKOXSA-N
XLogP7.23
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.76
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

CID 166466199
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CID 156892210
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CID 156892298
CID 156892318
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CID 156892351
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CID 166466087
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CID 166791187
CID 166791187

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1H-pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide?
The IUPAC name of 3-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1H-pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide (CID 175983991) is 3-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1H-pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1H-pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide?
The canonical SMILES for 3-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1H-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)cc2c2[nH]c(-c3cc(C(=O)N(C)C)n(C)n3)cc12)[C@@H]1CCCN1C.
What is the InChIKey of 3-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1H-pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide?
The InChIKey is UFESJQCFQSTUHD-BGOLNKOXSA-N. The full InChI is InChI=1S/C38H37F2N7O2/c1-21(31-12-8-16-46(31)4)49-37-28-19-29(30-20-32(47(5)44-30)38(48)45(2)3)42-35(28)27-17-23(10-7-15-41)33(34(40)36(27)43-37)25-11-6-9-22-13-14-24(39)18-26(22)25/h6,9,11,13-14,17-21,31,42H,7-8,10,12,16H2,1-5H3/t21-,31-/m0/s1.
What are the key properties of 3-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1H-pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide?
3-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1H-pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide has a molecular weight of 661.76 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1H-pyrrolo[3,2-c]quinolin-2-yl]-N,N,1-trimethylpyrazole-5-carboxamide is sourced from PubChem (CID 175983991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).