N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-1-(1,1,2,2,2-pentadeuterioethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C26H27F2N7O2 — CID 177108972

About N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-1-(1,1,2,2,2-pentadeuterioethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-1-(1,1,2,2,2-pentadeuterioethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 177108972) has the molecular formula C26H27F2N7O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-1-(1,1,2,2,2-pentadeuterioethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-1-(1,1,2,2,2-pentadeuterioethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 177108972
• Molecular Formula: C26H27F2N7O2
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.25
• IUPAC Name: N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-1-(1,1,2,2,2-pentadeuterioethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: [2H]C([2H])([2H])C([2H])([2H])n1ncc2c(N3C[C@@H](N)C(C)(C)C3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc21
• InChI: InChI=1S/C26H27F2N7O2/c1-4-34-20-10-8-18(23(15(20)12-30-34)33-13-21(29)26(2,3)14-33)31-25(37)19-9-11-22(36)35(32-19)24-16(27)6-5-7-17(24)28/h5-12,21H,4,13-14,29H2,1-3H3,(H,31,37)/t21-/m1/s1/i1D3,4D2
• InChIKey: ICASFIKIKHXWHR-SULZVDGVSA-N
• XLogP: 3.31
• TPSA: 111.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-1-(1,1,2,2,2-pentadeuterioethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The IUPAC name of N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-1-(1,1,2,2,2-pentadeuterioethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 177108972) is N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-1-(1,1,2,2,2-pentadeuterioethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-1-(1,1,2,2,2-pentadeuterioethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-1-(1,1,2,2,2-pentadeuterioethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is [2H]C([2H])([2H])C([2H])([2H])n1ncc2c(N3C[C@@H](N)C(C)(C)C3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc21.

What is the InChIKey of N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-1-(1,1,2,2,2-pentadeuterioethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The InChIKey is ICASFIKIKHXWHR-SULZVDGVSA-N. The full InChI is InChI=1S/C26H27F2N7O2/c1-4-34-20-10-8-18(23(15(20)12-30-34)33-13-21(29)26(2,3)14-33)31-25(37)19-9-11-22(36)35(32-19)24-16(27)6-5-7-17(24)28/h5-12,21H,4,13-14,29H2,1-3H3,(H,31,37)/t21-/m1/s1/i1D3,4D2.

What are the key properties of N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-1-(1,1,2,2,2-pentadeuterioethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-1-(1,1,2,2,2-pentadeuterioethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 512.58 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-1-(1,1,2,2,2-pentadeuterioethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 177108972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).