4-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide

C33H33F2N7O2 — CID 170603987

IUPAC4-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(N)=O)c(F)cc1-c1ccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H](N)CF)C5=O)n(CC3CC3)c2n1
InChIInChI=1S/C33H33F2N7O2/c1-17-9-24(30(37)43)25(35)12-22(17)26-6-5-20-11-29(42(31(20)38-26)15-18-3-4-18)32-39-27-13-23-19(10-28(27)40(32)2)7-8-41(33(23)44)16-21(36)14-34/h5-6,9-13,18,21H,3-4,7-8,14-16,36H2,1-2H3,(H2,37,43)/t21-/m1/s1
InChIKeyGCIZMHPSWKVAFG-OAQYLSRUSA-N
MW597.67 g/mol
LogP4.51
Rot. Bonds8

About 4-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide

4-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide (PubChem CID 170603987) has the molecular formula C33H33F2N7O2 and a molecular weight of 597.67 g/mol. Its IUPAC name is 4-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound Name4-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide
PubChem CID170603987
Molecular FormulaC33H33F2N7O2
Molecular Weight597.67 g/mol
Exact Mass597.27
IUPAC Name4-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(N)=O)c(F)cc1-c1ccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H](N)CF)C5=O)n(CC3CC3)c2n1
InChIInChI=1S/C33H33F2N7O2/c1-17-9-24(30(37)43)25(35)12-22(17)26-6-5-20-11-29(42(31(20)38-26)15-18-3-4-18)32-39-27-13-23-19(10-28(27)40(32)2)7-8-41(33(23)44)16-21(36)14-34/h5-6,9-13,18,21H,3-4,7-8,14-16,36H2,1-2H3,(H2,37,43)/t21-/m1/s1
InChIKeyGCIZMHPSWKVAFG-OAQYLSRUSA-N
XLogP4.51
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.67
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide?
The IUPAC name of 4-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide (CID 170603987) is 4-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide.
What is the SMILES notation for 4-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide?
The canonical SMILES for 4-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide is Cc1cc(C(N)=O)c(F)cc1-c1ccc2cc(-c3nc4cc5c(cc4n3C)CCN(C[C@H](N)CF)C5=O)n(CC3CC3)c2n1.
What is the InChIKey of 4-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide?
The InChIKey is GCIZMHPSWKVAFG-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H33F2N7O2/c1-17-9-24(30(37)43)25(35)12-22(17)26-6-5-20-11-29(42(31(20)38-26)15-18-3-4-18)32-39-27-13-23-19(10-28(27)40(32)2)7-8-41(33(23)44)16-21(36)14-34/h5-6,9-13,18,21H,3-4,7-8,14-16,36H2,1-2H3,(H2,37,43)/t21-/m1/s1.
What are the key properties of 4-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide?
4-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide has a molecular weight of 597.67 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[(2S)-2-amino-3-fluoropropyl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 170603987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).