N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylazetidin-1-yl)pyrimidine-2-carboxamide

C25H23F3N8O2 — CID 146669281

About N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylazetidin-1-yl)pyrimidine-2-carboxamide

N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylazetidin-1-yl)pyrimidine-2-carboxamide (PubChem CID 146669281) has the molecular formula C25H23F3N8O2 and a molecular weight of 524.51 g/mol. Its IUPAC name is N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylazetidin-1-yl)pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylazetidin-1-yl)pyrimidine-2-carboxamide
• PubChem CID: 146669281
• Molecular Formula: C25H23F3N8O2
• Molecular Weight: 524.51 g/mol
• Exact Mass: 524.19
• IUPAC Name: N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylazetidin-1-yl)pyrimidine-2-carboxamide
• SMILES: CC1(O)CN(c2cnc(C(=O)Nc3cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nn34)nc2)C1
• InChI: InChI=1S/C25H23F3N8O2/c1-25(38)12-34(13-25)16-8-30-23(31-9-16)24(37)32-22-10-29-20-4-5-21(33-36(20)22)35-11-15(27)7-19(35)17-6-14(26)2-3-18(17)28/h2-6,8-10,15,19,38H,7,11-13H2,1H3,(H,32,37)/t15-,19+/m0/s1
• InChIKey: JOTUQPNBFYXHSS-HNAYVOBHSA-N
• XLogP: 2.91
• TPSA: 111.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.51
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylazetidin-1-yl)pyrimidine-2-carboxamide?

The IUPAC name of N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylazetidin-1-yl)pyrimidine-2-carboxamide (CID 146669281) is N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylazetidin-1-yl)pyrimidine-2-carboxamide.

What is the SMILES notation for N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylazetidin-1-yl)pyrimidine-2-carboxamide?

The canonical SMILES for N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylazetidin-1-yl)pyrimidine-2-carboxamide is CC1(O)CN(c2cnc(C(=O)Nc3cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nn34)nc2)C1.

What is the InChIKey of N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylazetidin-1-yl)pyrimidine-2-carboxamide?

The InChIKey is JOTUQPNBFYXHSS-HNAYVOBHSA-N. The full InChI is InChI=1S/C25H23F3N8O2/c1-25(38)12-34(13-25)16-8-30-23(31-9-16)24(37)32-22-10-29-20-4-5-21(33-36(20)22)35-11-15(27)7-19(35)17-6-14(26)2-3-18(17)28/h2-6,8-10,15,19,38H,7,11-13H2,1H3,(H,32,37)/t15-,19+/m0/s1.

What are the key properties of N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylazetidin-1-yl)pyrimidine-2-carboxamide?

N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylazetidin-1-yl)pyrimidine-2-carboxamide has a molecular weight of 524.51 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylazetidin-1-yl)pyrimidine-2-carboxamide is sourced from PubChem (CID 146669281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).