6-[2-amino-5-[4-[(3R)-3-[cyclopropylmethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C29H32FN5O — CID 166094183

About 6-[2-amino-5-[4-[(3R)-3-[cyclopropylmethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-5-[4-[(3R)-3-[cyclopropylmethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166094183) has the molecular formula C29H32FN5O and a molecular weight of 485.61 g/mol. Its IUPAC name is 6-[2-amino-5-[4-[(3R)-3-[cyclopropylmethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-5-[4-[(3R)-3-[cyclopropylmethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166094183
• Molecular Formula: C29H32FN5O
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.26
• IUPAC Name: 6-[2-amino-5-[4-[(3R)-3-[cyclopropylmethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: CN(CC1CC1)[C@@H]1CCN(c2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)C1
• InChI: InChI=1S/C29H32FN5O/c1-34(16-18-2-3-18)23-11-13-35(17-23)22-7-4-19(5-8-22)25-15-26(28(31)33-27(25)30)20-6-9-24-21(14-20)10-12-32-29(24)36/h4-9,14-15,18,23H,2-3,10-13,16-17H2,1H3,(H2,31,33)(H,32,36)/t23-/m1/s1
• InChIKey: CNNCBXOUAIRNAU-HSZRJFAPSA-N
• XLogP: 4.34
• TPSA: 74.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[4-[(3R)-3-[cyclopropylmethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-amino-5-[4-[(3R)-3-[cyclopropylmethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166094183) is 6-[2-amino-5-[4-[(3R)-3-[cyclopropylmethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[2-amino-5-[4-[(3R)-3-[cyclopropylmethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[2-amino-5-[4-[(3R)-3-[cyclopropylmethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is CN(CC1CC1)[C@@H]1CCN(c2ccc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)cc2)C1.

What is the InChIKey of 6-[2-amino-5-[4-[(3R)-3-[cyclopropylmethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is CNNCBXOUAIRNAU-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H32FN5O/c1-34(16-18-2-3-18)23-11-13-35(17-23)22-7-4-19(5-8-22)25-15-26(28(31)33-27(25)30)20-6-9-24-21(14-20)10-12-32-29(24)36/h4-9,14-15,18,23H,2-3,10-13,16-17H2,1H3,(H2,31,33)(H,32,36)/t23-/m1/s1.

What are the key properties of 6-[2-amino-5-[4-[(3R)-3-[cyclopropylmethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

6-[2-amino-5-[4-[(3R)-3-[cyclopropylmethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 485.61 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-5-[4-[(3R)-3-[cyclopropylmethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166094183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).