[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[2-[(3-fluorooxetan-3-yl)methyl]-1,3,4,7-tetrahydropyrrolo[2,3-h]isoquinolin-8-yl]methanone

C31H27F3N6O3 — CID 176551384

About [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[2-[(3-fluorooxetan-3-yl)methyl]-1,3,4,7-tetrahydropyrrolo[2,3-h]isoquinolin-8-yl]methanone

[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[2-[(3-fluorooxetan-3-yl)methyl]-1,3,4,7-tetrahydropyrrolo[2,3-h]isoquinolin-8-yl]methanone (PubChem CID 176551384) has the molecular formula C31H27F3N6O3 and a molecular weight of 588.59 g/mol. Its IUPAC name is [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[2-[(3-fluorooxetan-3-yl)methyl]-1,3,4,7-tetrahydropyrrolo[2,3-h]isoquinolin-8-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[2-[(3-fluorooxetan-3-yl)methyl]-1,3,4,7-tetrahydropyrrolo[2,3-h]isoquinolin-8-yl]methanone
• PubChem CID: 176551384
• Molecular Formula: C31H27F3N6O3
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.21
• IUPAC Name: [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[2-[(3-fluorooxetan-3-yl)methyl]-1,3,4,7-tetrahydropyrrolo[2,3-h]isoquinolin-8-yl]methanone
• SMILES: Cc1cc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)c2cc3c4c(ccc3[nH]2)CCN(CC2(F)COC2)C4)c1N
• InChI: InChI=1S/C31H27F3N6O3/c1-17-9-27(43-29-22(32)3-2-4-23(29)33)36-12-26(17)40-30(35)20(11-37-40)28(41)25-10-19-21-13-39(14-31(34)15-42-16-31)8-7-18(21)5-6-24(19)38-25/h2-6,9-12,38H,7-8,13-16,35H2,1H3
• InChIKey: NWPAYQOXTDSODF-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[2-[(3-fluorooxetan-3-yl)methyl]-1,3,4,7-tetrahydropyrrolo[2,3-h]isoquinolin-8-yl]methanone?

The IUPAC name of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[2-[(3-fluorooxetan-3-yl)methyl]-1,3,4,7-tetrahydropyrrolo[2,3-h]isoquinolin-8-yl]methanone (CID 176551384) is [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[2-[(3-fluorooxetan-3-yl)methyl]-1,3,4,7-tetrahydropyrrolo[2,3-h]isoquinolin-8-yl]methanone.

What is the SMILES notation for [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[2-[(3-fluorooxetan-3-yl)methyl]-1,3,4,7-tetrahydropyrrolo[2,3-h]isoquinolin-8-yl]methanone?

The canonical SMILES for [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[2-[(3-fluorooxetan-3-yl)methyl]-1,3,4,7-tetrahydropyrrolo[2,3-h]isoquinolin-8-yl]methanone is Cc1cc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)c2cc3c4c(ccc3[nH]2)CCN(CC2(F)COC2)C4)c1N.

What is the InChIKey of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[2-[(3-fluorooxetan-3-yl)methyl]-1,3,4,7-tetrahydropyrrolo[2,3-h]isoquinolin-8-yl]methanone?

The InChIKey is NWPAYQOXTDSODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O3/c1-17-9-27(43-29-22(32)3-2-4-23(29)33)36-12-26(17)40-30(35)20(11-37-40)28(41)25-10-19-21-13-39(14-31(34)15-42-16-31)8-7-18(21)5-6-24(19)38-25/h2-6,9-12,38H,7-8,13-16,35H2,1H3.

What are the key properties of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[2-[(3-fluorooxetan-3-yl)methyl]-1,3,4,7-tetrahydropyrrolo[2,3-h]isoquinolin-8-yl]methanone?

[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[2-[(3-fluorooxetan-3-yl)methyl]-1,3,4,7-tetrahydropyrrolo[2,3-h]isoquinolin-8-yl]methanone has a molecular weight of 588.59 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[2-[(3-fluorooxetan-3-yl)methyl]-1,3,4,7-tetrahydropyrrolo[2,3-h]isoquinolin-8-yl]methanone is sourced from PubChem (CID 176551384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).