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

C28H24F2N6O2 — CID 176551345

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

[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-(1-methyl-2,3,4,7-tetrahydropyrrolo[2,3-h]quinolin-8-yl)methanone (PubChem CID 176551345) has the molecular formula C28H24F2N6O2 and a molecular weight of 514.54 g/mol. Its IUPAC name is [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-(1-methyl-2,3,4,7-tetrahydropyrrolo[2,3-h]quinolin-8-yl)methanone.

Molecular Properties

• Compound Name: [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-(1-methyl-2,3,4,7-tetrahydropyrrolo[2,3-h]quinolin-8-yl)methanone
• PubChem CID: 176551345
• Molecular Formula: C28H24F2N6O2
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.19
• IUPAC Name: [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-(1-methyl-2,3,4,7-tetrahydropyrrolo[2,3-h]quinolin-8-yl)methanone
• SMILES: Cc1cc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)c2cc3c4c(ccc3[nH]2)CCCN4C)c1N
• InChI: InChI=1S/C28H24F2N6O2/c1-15-11-24(38-27-19(29)6-3-7-20(27)30)32-14-23(15)36-28(31)18(13-33-36)26(37)22-12-17-21(34-22)9-8-16-5-4-10-35(2)25(16)17/h3,6-9,11-14,34H,4-5,10,31H2,1-2H3
• InChIKey: YTHKEZNYTWZOFG-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-(1-methyl-2,3,4,7-tetrahydropyrrolo[2,3-h]quinolin-8-yl)methanone (CID 176551345) is [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-(1-methyl-2,3,4,7-tetrahydropyrrolo[2,3-h]quinolin-8-yl)methanone.

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

The canonical SMILES for [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-(1-methyl-2,3,4,7-tetrahydropyrrolo[2,3-h]quinolin-8-yl)methanone is Cc1cc(Oc2c(F)cccc2F)ncc1-n1ncc(C(=O)c2cc3c4c(ccc3[nH]2)CCCN4C)c1N.

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

The InChIKey is YTHKEZNYTWZOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O2/c1-15-11-24(38-27-19(29)6-3-7-20(27)30)32-14-23(15)36-28(31)18(13-33-36)26(37)22-12-17-21(34-22)9-8-16-5-4-10-35(2)25(16)17/h3,6-9,11-14,34H,4-5,10,31H2,1-2H3.

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

[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-(1-methyl-2,3,4,7-tetrahydropyrrolo[2,3-h]quinolin-8-yl)methanone has a molecular weight of 514.54 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-(1-methyl-2,3,4,7-tetrahydropyrrolo[2,3-h]quinolin-8-yl)methanone is sourced from PubChem (CID 176551345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).