N-[2-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-propan-2-ylamino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C27H31F2N7O2 — CID 168988881

About N-[2-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-propan-2-ylamino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[2-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-propan-2-ylamino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988881) has the molecular formula C27H31F2N7O2 and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[2-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-propan-2-ylamino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-propan-2-ylamino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 168988881
• Molecular Formula: C27H31F2N7O2
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.25
• IUPAC Name: N-[2-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-propan-2-ylamino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: C=NN(c1ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c(N2CCC[C@@H]2CN)c1C)C(C)C
• InChI: InChI=1S/C27H31F2N7O2/c1-16(2)35(31-4)23-12-10-21(25(17(23)3)34-14-6-7-18(34)15-30)32-27(38)22-11-13-24(37)36(33-22)26-19(28)8-5-9-20(26)29/h5,8-13,16,18H,4,6-7,14-15,30H2,1-3H3,(H,32,38)/t18-/m1/s1
• InChIKey: UAZNDCVHFJCZMK-GOSISDBHSA-N
• XLogP: 3.83
• TPSA: 108.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-propan-2-ylamino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The IUPAC name of N-[2-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-propan-2-ylamino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988881) is N-[2-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-propan-2-ylamino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[2-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-propan-2-ylamino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[2-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-propan-2-ylamino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is C=NN(c1ccc(NC(=O)c2ccc(=O)n(-c3c(F)cccc3F)n2)c(N2CCC[C@@H]2CN)c1C)C(C)C.

What is the InChIKey of N-[2-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-propan-2-ylamino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The InChIKey is UAZNDCVHFJCZMK-GOSISDBHSA-N. The full InChI is InChI=1S/C27H31F2N7O2/c1-16(2)35(31-4)23-12-10-21(25(17(23)3)34-14-6-7-18(34)15-30)32-27(38)22-11-13-24(37)36(33-22)26-19(28)8-5-9-20(26)29/h5,8-13,16,18H,4,6-7,14-15,30H2,1-3H3,(H,32,38)/t18-/m1/s1.

What are the key properties of N-[2-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-propan-2-ylamino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

N-[2-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-propan-2-ylamino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-propan-2-ylamino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).