6-(2-amino-3-fluoropropyl)-2-[1-(cyclopropylmethyl)-6-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-2-methylphenyl]pyrrolo[2,3-b]pyridin-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one

C35H40FN7O3S — CID 170344422

About 6-(2-amino-3-fluoropropyl)-2-[1-(cyclopropylmethyl)-6-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-2-methylphenyl]pyrrolo[2,3-b]pyridin-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one

6-(2-amino-3-fluoropropyl)-2-[1-(cyclopropylmethyl)-6-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-2-methylphenyl]pyrrolo[2,3-b]pyridin-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (PubChem CID 170344422) has the molecular formula C35H40FN7O3S and a molecular weight of 657.82 g/mol. Its IUPAC name is 6-(2-amino-3-fluoropropyl)-2-[1-(cyclopropylmethyl)-6-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-2-methylphenyl]pyrrolo[2,3-b]pyridin-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one.

Molecular Properties

• Compound Name: 6-(2-amino-3-fluoropropyl)-2-[1-(cyclopropylmethyl)-6-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-2-methylphenyl]pyrrolo[2,3-b]pyridin-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
• PubChem CID: 170344422
• Molecular Formula: C35H40FN7O3S
• Molecular Weight: 657.82 g/mol
• Exact Mass: 657.29
• IUPAC Name: 6-(2-amino-3-fluoropropyl)-2-[1-(cyclopropylmethyl)-6-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-2-methylphenyl]pyrrolo[2,3-b]pyridin-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
• SMILES: Cc1cc(N2CCCS2(O)O)ccc1-c1ccc2cc(-c3nc4cc5c(cc4n3C)CCN(CC(N)CF)C5=O)n(CC3CC3)c2n1
• InChI: InChI=1S/C35H40FN7O3S/c1-21-14-26(43-11-3-13-47(43,45)46)7-8-27(21)29-9-6-24-16-32(42(33(24)38-29)19-22-4-5-22)34-39-30-17-28-23(15-31(30)40(34)2)10-12-41(35(28)44)20-25(37)18-36/h6-9,14-17,22,25,45-46H,3-5,10-13,18-20,37H2,1-2H3
• InChIKey: JYTOEXODKHXSHA-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 125.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.82
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-3-fluoropropyl)-2-[1-(cyclopropylmethyl)-6-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-2-methylphenyl]pyrrolo[2,3-b]pyridin-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?

The IUPAC name of 6-(2-amino-3-fluoropropyl)-2-[1-(cyclopropylmethyl)-6-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-2-methylphenyl]pyrrolo[2,3-b]pyridin-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (CID 170344422) is 6-(2-amino-3-fluoropropyl)-2-[1-(cyclopropylmethyl)-6-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-2-methylphenyl]pyrrolo[2,3-b]pyridin-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one.

What is the SMILES notation for 6-(2-amino-3-fluoropropyl)-2-[1-(cyclopropylmethyl)-6-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-2-methylphenyl]pyrrolo[2,3-b]pyridin-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?

The canonical SMILES for 6-(2-amino-3-fluoropropyl)-2-[1-(cyclopropylmethyl)-6-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-2-methylphenyl]pyrrolo[2,3-b]pyridin-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is Cc1cc(N2CCCS2(O)O)ccc1-c1ccc2cc(-c3nc4cc5c(cc4n3C)CCN(CC(N)CF)C5=O)n(CC3CC3)c2n1.

What is the InChIKey of 6-(2-amino-3-fluoropropyl)-2-[1-(cyclopropylmethyl)-6-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-2-methylphenyl]pyrrolo[2,3-b]pyridin-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?

The InChIKey is JYTOEXODKHXSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN7O3S/c1-21-14-26(43-11-3-13-47(43,45)46)7-8-27(21)29-9-6-24-16-32(42(33(24)38-29)19-22-4-5-22)34-39-30-17-28-23(15-31(30)40(34)2)10-12-41(35(28)44)20-25(37)18-36/h6-9,14-17,22,25,45-46H,3-5,10-13,18-20,37H2,1-2H3.

What are the key properties of 6-(2-amino-3-fluoropropyl)-2-[1-(cyclopropylmethyl)-6-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-2-methylphenyl]pyrrolo[2,3-b]pyridin-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?

6-(2-amino-3-fluoropropyl)-2-[1-(cyclopropylmethyl)-6-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-2-methylphenyl]pyrrolo[2,3-b]pyridin-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one has a molecular weight of 657.82 g/mol, XLogP of 6.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-amino-3-fluoropropyl)-2-[1-(cyclopropylmethyl)-6-[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-2-methylphenyl]pyrrolo[2,3-b]pyridin-2-yl]-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 170344422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).