N-[4-(butan-2-ylamino)-3-methanimidoyl-2-[(3S)-3-methylpyrrolidin-1-yl]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C27H30F2N6O2 — CID 168989016

About N-[4-(butan-2-ylamino)-3-methanimidoyl-2-[(3S)-3-methylpyrrolidin-1-yl]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[4-(butan-2-ylamino)-3-methanimidoyl-2-[(3S)-3-methylpyrrolidin-1-yl]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168989016) has the molecular formula C27H30F2N6O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is N-[4-(butan-2-ylamino)-3-methanimidoyl-2-[(3S)-3-methylpyrrolidin-1-yl]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(butan-2-ylamino)-3-methanimidoyl-2-[(3S)-3-methylpyrrolidin-1-yl]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 168989016
• Molecular Formula: C27H30F2N6O2
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.24
• IUPAC Name: N-[4-(butan-2-ylamino)-3-methanimidoyl-2-[(3S)-3-methylpyrrolidin-1-yl]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: [H]/N=C/c1c(NC(C)CC)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CC[C@H](C)C1
• InChI: InChI=1S/C27H30F2N6O2/c1-4-17(3)31-21-8-9-22(25(18(21)14-30)34-13-12-16(2)15-34)32-27(37)23-10-11-24(36)35(33-23)26-19(28)6-5-7-20(26)29/h5-11,14,16-17,30-31H,4,12-13,15H2,1-3H3,(H,32,37)/b30-14+/t16-,17?/m0/s1
• InChIKey: YVTFETZXDLOWLM-LDBBTPGESA-N
• XLogP: 4.82
• TPSA: 103.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(butan-2-ylamino)-3-methanimidoyl-2-[(3S)-3-methylpyrrolidin-1-yl]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The IUPAC name of N-[4-(butan-2-ylamino)-3-methanimidoyl-2-[(3S)-3-methylpyrrolidin-1-yl]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168989016) is N-[4-(butan-2-ylamino)-3-methanimidoyl-2-[(3S)-3-methylpyrrolidin-1-yl]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[4-(butan-2-ylamino)-3-methanimidoyl-2-[(3S)-3-methylpyrrolidin-1-yl]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[4-(butan-2-ylamino)-3-methanimidoyl-2-[(3S)-3-methylpyrrolidin-1-yl]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is [H]/N=C/c1c(NC(C)CC)ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c1N1CC[C@H](C)C1.

What is the InChIKey of N-[4-(butan-2-ylamino)-3-methanimidoyl-2-[(3S)-3-methylpyrrolidin-1-yl]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The InChIKey is YVTFETZXDLOWLM-LDBBTPGESA-N. The full InChI is InChI=1S/C27H30F2N6O2/c1-4-17(3)31-21-8-9-22(25(18(21)14-30)34-13-12-16(2)15-34)32-27(37)23-10-11-24(36)35(33-23)26-19(28)6-5-7-20(26)29/h5-11,14,16-17,30-31H,4,12-13,15H2,1-3H3,(H,32,37)/b30-14+/t16-,17?/m0/s1.

What are the key properties of N-[4-(butan-2-ylamino)-3-methanimidoyl-2-[(3S)-3-methylpyrrolidin-1-yl]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

N-[4-(butan-2-ylamino)-3-methanimidoyl-2-[(3S)-3-methylpyrrolidin-1-yl]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 508.57 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(butan-2-ylamino)-3-methanimidoyl-2-[(3S)-3-methylpyrrolidin-1-yl]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168989016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).