N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide

C31H30F3N7O2 — CID 166846190

About N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide

N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 166846190) has the molecular formula C31H30F3N7O2 and a molecular weight of 589.62 g/mol. Its IUPAC name is N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 166846190
• Molecular Formula: C31H30F3N7O2
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.24
• IUPAC Name: N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)C3CC3)CC2)cc1)c1cnc2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nn12
• InChI: InChI=1S/C31H30F3N7O2/c32-20-3-8-25(34)24(15-20)26-16-21(33)18-40(26)29-10-9-28-35-17-27(41(28)37-29)30(42)36-22-4-6-23(7-5-22)38-11-13-39(14-12-38)31(43)19-1-2-19/h3-10,15,17,19,21,26H,1-2,11-14,16,18H2,(H,36,42)/t21-,26+/m0/s1
• InChIKey: SJXXRQGBSPQPGZ-HFZDXXHNSA-N
• XLogP: 4.61
• TPSA: 86.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 166846190) is N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)C3CC3)CC2)cc1)c1cnc2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nn12.

What is the InChIKey of N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is SJXXRQGBSPQPGZ-HFZDXXHNSA-N. The full InChI is InChI=1S/C31H30F3N7O2/c32-20-3-8-25(34)24(15-20)26-16-21(33)18-40(26)29-10-9-28-35-17-27(41(28)37-29)30(42)36-22-4-6-23(7-5-22)38-11-13-39(14-12-38)31(43)19-1-2-19/h3-10,15,17,19,21,26H,1-2,11-14,16,18H2,(H,36,42)/t21-,26+/m0/s1.

What are the key properties of N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide?

N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 589.62 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 166846190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).