N-[4-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C24H20F5N7O2 — CID 176511312

About N-[4-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[4-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 176511312) has the molecular formula C24H20F5N7O2 and a molecular weight of 533.46 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 176511312
• Molecular Formula: C24H20F5N7O2
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.16
• IUPAC Name: N-[4-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: N[C@@H]1CCN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3c2cnn3CC(F)(F)F)C1
• InChI: InChI=1S/C24H20F5N7O2/c25-15-2-1-3-16(26)22(15)36-20(37)7-5-18(33-36)23(38)32-17-4-6-19-14(10-31-35(19)12-24(27,28)29)21(17)34-9-8-13(30)11-34/h1-7,10,13H,8-9,11-12,30H2,(H,32,38)/t13-/m1/s1
• InChIKey: ABVMGLRTEMUTRX-CYBMUJFWSA-N
• XLogP: 3.21
• TPSA: 111.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The IUPAC name of N-[4-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 176511312) is N-[4-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[4-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[4-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is N[C@@H]1CCN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3c2cnn3CC(F)(F)F)C1.

What is the InChIKey of N-[4-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The InChIKey is ABVMGLRTEMUTRX-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H20F5N7O2/c25-15-2-1-3-16(26)22(15)36-20(37)7-5-18(33-36)23(38)32-17-4-6-19-14(10-31-35(19)12-24(27,28)29)21(17)34-9-8-13(30)11-34/h1-7,10,13H,8-9,11-12,30H2,(H,32,38)/t13-/m1/s1.

What are the key properties of N-[4-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

N-[4-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 533.46 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 176511312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).