2-amino-4-[6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C27H24F2N4OS — CID 166165402

IUPAC2-amino-4-[6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCN1CCC[C@H]1COc1ccc2cc(C3CC3)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
InChIInChI=1S/C27H24F2N4OS/c1-33-10-2-3-16(33)13-34-21-9-6-15-11-18(14-4-5-14)22(24(29)25(15)32-21)17-7-8-20(28)26-23(17)19(12-30)27(31)35-26/h6-9,11,14,16H,2-5,10,13,31H2,1H3/t16-/m0/s1
InChIKeyWIDOXJGPQQLLDW-INIZCTEOSA-N
MW490.58 g/mol
LogP6.20
Rot. Bonds5

About 2-amino-4-[6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 166165402) has the molecular formula C27H24F2N4OS and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-amino-4-[6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID166165402
Molecular FormulaC27H24F2N4OS
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Name2-amino-4-[6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCN1CCC[C@H]1COc1ccc2cc(C3CC3)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
InChIInChI=1S/C27H24F2N4OS/c1-33-10-2-3-16(33)13-34-21-9-6-15-11-18(14-4-5-14)22(24(29)25(15)32-21)17-7-8-20(28)26-23(17)19(12-30)27(31)35-26/h6-9,11,14,16H,2-5,10,13,31H2,1H3/t16-/m0/s1
InChIKeyWIDOXJGPQQLLDW-INIZCTEOSA-N
XLogP6.20
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 166165402) is 2-amino-4-[6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CN1CCC[C@H]1COc1ccc2cc(C3CC3)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.
What is the InChIKey of 2-amino-4-[6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is WIDOXJGPQQLLDW-INIZCTEOSA-N. The full InChI is InChI=1S/C27H24F2N4OS/c1-33-10-2-3-16(33)13-34-21-9-6-15-11-18(14-4-5-14)22(24(29)25(15)32-21)17-7-8-20(28)26-23(17)19(12-30)27(31)35-26/h6-9,11,14,16H,2-5,10,13,31H2,1H3/t16-/m0/s1.
What are the key properties of 2-amino-4-[6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
2-amino-4-[6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 490.58 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166165402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).