[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl]-(oxetan-3-yl)methanone

C31H26F2N6O4 — CID 176551403

About [2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl]-(oxetan-3-yl)methanone

[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl]-(oxetan-3-yl)methanone (PubChem CID 176551403) has the molecular formula C31H26F2N6O4 and a molecular weight of 584.58 g/mol. Its IUPAC name is [2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl]-(oxetan-3-yl)methanone.

Molecular Properties

• Compound Name: [2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl]-(oxetan-3-yl)methanone
• PubChem CID: 176551403
• Molecular Formula: C31H26F2N6O4
• Molecular Weight: 584.58 g/mol
• Exact Mass: 584.20
• IUPAC Name: [2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl]-(oxetan-3-yl)methanone
• SMILES: Cc1cc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)c2cc3c4c(ccc3[nH]2)CN(C(=O)C2COC2)CC4)c1N
• InChI: InChI=1S/C31H26F2N6O4/c1-16-9-27(43-29-22(32)3-2-4-23(29)33)35-12-26(16)39-30(34)21(11-36-39)28(40)25-10-20-19-7-8-38(31(41)18-14-42-15-18)13-17(19)5-6-24(20)37-25/h2-6,9-12,18,37H,7-8,13-15,34H2,1H3
• InChIKey: AWXZEQDCASEPKR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.58
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl]-(oxetan-3-yl)methanone?

The IUPAC name of [2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl]-(oxetan-3-yl)methanone (CID 176551403) is [2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl]-(oxetan-3-yl)methanone.

What is the SMILES notation for [2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl]-(oxetan-3-yl)methanone?

The canonical SMILES for [2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl]-(oxetan-3-yl)methanone is Cc1cc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)c2cc3c4c(ccc3[nH]2)CN(C(=O)C2COC2)CC4)c1N.

What is the InChIKey of [2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl]-(oxetan-3-yl)methanone?

The InChIKey is AWXZEQDCASEPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N6O4/c1-16-9-27(43-29-22(32)3-2-4-23(29)33)35-12-26(16)39-30(34)21(11-36-39)28(40)25-10-20-19-7-8-38(31(41)18-14-42-15-18)13-17(19)5-6-24(20)37-25/h2-6,9-12,18,37H,7-8,13-15,34H2,1H3.

What are the key properties of [2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl]-(oxetan-3-yl)methanone?

[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl]-(oxetan-3-yl)methanone has a molecular weight of 584.58 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-3,6,8,9-tetrahydropyrrolo[3,2-f]isoquinolin-7-yl]-(oxetan-3-yl)methanone is sourced from PubChem (CID 176551403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).