(1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

C27H27BrFN5O3S — CID 174219924

IUPAC(1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
SMILESCSc1nc2c(F)c(Br)c(CCC#N)cc2c2c1cc(C1CCCN1C(C)=O)n2[C@H]1[C@@H]2C[C@H]1N(C(=O)O)C2
InChIInChI=1S/C27H27BrFN5O3S/c1-13(35)32-8-4-6-18(32)19-11-17-25(34(19)24-15-10-20(24)33(12-15)27(36)37)16-9-14(5-3-7-30)21(28)22(29)23(16)31-26(17)38-2/h9,11,15,18,20,24H,3-6,8,10,12H2,1-2H3,(H,36,37)/t15-,18?,20-,24+/m1/s1
InChIKeyNWIZUJWSHYYGPW-NKQIVXPYSA-N
MW600.51 g/mol
LogP5.88
Rot. Bonds5

About (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

(1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (PubChem CID 174219924) has the molecular formula C27H27BrFN5O3S and a molecular weight of 600.51 g/mol. Its IUPAC name is (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
PubChem CID174219924
Molecular FormulaC27H27BrFN5O3S
Molecular Weight600.51 g/mol
Exact Mass599.10
IUPAC Name(1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
SMILESCSc1nc2c(F)c(Br)c(CCC#N)cc2c2c1cc(C1CCCN1C(C)=O)n2[C@H]1[C@@H]2C[C@H]1N(C(=O)O)C2
InChIInChI=1S/C27H27BrFN5O3S/c1-13(35)32-8-4-6-18(32)19-11-17-25(34(19)24-15-10-20(24)33(12-15)27(36)37)16-9-14(5-3-7-30)21(28)22(29)23(16)31-26(17)38-2/h9,11,15,18,20,24H,3-6,8,10,12H2,1-2H3,(H,36,37)/t15-,18?,20-,24+/m1/s1
InChIKeyNWIZUJWSHYYGPW-NKQIVXPYSA-N
XLogP5.88
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.51
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The IUPAC name of (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (CID 174219924) is (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The canonical SMILES for (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is CSc1nc2c(F)c(Br)c(CCC#N)cc2c2c1cc(C1CCCN1C(C)=O)n2[C@H]1[C@@H]2C[C@H]1N(C(=O)O)C2.
What is the InChIKey of (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
The InChIKey is NWIZUJWSHYYGPW-NKQIVXPYSA-N. The full InChI is InChI=1S/C27H27BrFN5O3S/c1-13(35)32-8-4-6-18(32)19-11-17-25(34(19)24-15-10-20(24)33(12-15)27(36)37)16-9-14(5-3-7-30)21(28)22(29)23(16)31-26(17)38-2/h9,11,15,18,20,24H,3-6,8,10,12H2,1-2H3,(H,36,37)/t15-,18?,20-,24+/m1/s1.
What are the key properties of (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?
(1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid has a molecular weight of 600.51 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-5-[2-(1-acetylpyrrolidin-2-yl)-7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is sourced from PubChem (CID 174219924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).