[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(3S)-1-(dimethylamino)-4-hydroxy-4-methylpentan-3-yl]carbamate

C26H34F2N4O4 — CID 69113898

About [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(3S)-1-(dimethylamino)-4-hydroxy-4-methylpentan-3-yl]carbamate

[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(3S)-1-(dimethylamino)-4-hydroxy-4-methylpentan-3-yl]carbamate (PubChem CID 69113898) has the molecular formula C26H34F2N4O4 and a molecular weight of 504.58 g/mol. Its IUPAC name is [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(3S)-1-(dimethylamino)-4-hydroxy-4-methylpentan-3-yl]carbamate.

Molecular Properties

• Compound Name: [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(3S)-1-(dimethylamino)-4-hydroxy-4-methylpentan-3-yl]carbamate
• PubChem CID: 69113898
• Molecular Formula: C26H34F2N4O4
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.25
• IUPAC Name: [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(3S)-1-(dimethylamino)-4-hydroxy-4-methylpentan-3-yl]carbamate
• SMILES: CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(OC(=O)N[C@@H](CCN(C)C)C(C)(C)O)cc21
• InChI: InChI=1S/C26H34F2N4O4/c1-16(2)15-32-20-13-23(36-25(33)30-24(26(3,4)34)9-10-31(5)6)22(11-17(20)14-29-32)35-21-8-7-18(27)12-19(21)28/h7-8,11-14,16,24,34H,9-10,15H2,1-6H3,(H,30,33)/t24-/m0/s1
• InChIKey: QJSQJGLYWQQOGA-DEOSSOPVSA-N
• XLogP: 4.94
• TPSA: 88.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(3S)-1-(dimethylamino)-4-hydroxy-4-methylpentan-3-yl]carbamate?

The IUPAC name of [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(3S)-1-(dimethylamino)-4-hydroxy-4-methylpentan-3-yl]carbamate (CID 69113898) is [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(3S)-1-(dimethylamino)-4-hydroxy-4-methylpentan-3-yl]carbamate.

What is the SMILES notation for [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(3S)-1-(dimethylamino)-4-hydroxy-4-methylpentan-3-yl]carbamate?

The canonical SMILES for [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(3S)-1-(dimethylamino)-4-hydroxy-4-methylpentan-3-yl]carbamate is CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(OC(=O)N[C@@H](CCN(C)C)C(C)(C)O)cc21.

What is the InChIKey of [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(3S)-1-(dimethylamino)-4-hydroxy-4-methylpentan-3-yl]carbamate?

The InChIKey is QJSQJGLYWQQOGA-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H34F2N4O4/c1-16(2)15-32-20-13-23(36-25(33)30-24(26(3,4)34)9-10-31(5)6)22(11-17(20)14-29-32)35-21-8-7-18(27)12-19(21)28/h7-8,11-14,16,24,34H,9-10,15H2,1-6H3,(H,30,33)/t24-/m0/s1.

What are the key properties of [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(3S)-1-(dimethylamino)-4-hydroxy-4-methylpentan-3-yl]carbamate?

[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(3S)-1-(dimethylamino)-4-hydroxy-4-methylpentan-3-yl]carbamate has a molecular weight of 504.58 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(3S)-1-(dimethylamino)-4-hydroxy-4-methylpentan-3-yl]carbamate is sourced from PubChem (CID 69113898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).