N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-hydroxy-3H-pyridazine-6-carboxamide

C27H31F2N7O2 — CID 170082475

About N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-hydroxy-3H-pyridazine-6-carboxamide

N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-hydroxy-3H-pyridazine-6-carboxamide (PubChem CID 170082475) has the molecular formula C27H31F2N7O2 and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-hydroxy-3H-pyridazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-hydroxy-3H-pyridazine-6-carboxamide
• PubChem CID: 170082475
• Molecular Formula: C27H31F2N7O2
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.25
• IUPAC Name: N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-hydroxy-3H-pyridazine-6-carboxamide
• SMILES: CC(C)c1nc2c(N3CC[C@H](CN)C3)c(NC(=O)C3=NN(c4c(F)cccc4F)C(O)C=C3)ccc2n1C
• InChI: InChI=1S/C27H31F2N7O2/c1-15(2)26-32-23-21(34(26)3)9-7-19(25(23)35-12-11-16(13-30)14-35)31-27(38)20-8-10-22(37)36(33-20)24-17(28)5-4-6-18(24)29/h4-10,15-16,22,37H,11-14,30H2,1-3H3,(H,31,38)/t16-,22?/m1/s1
• InChIKey: UGJHSHPRWQOMOQ-XESZBRCGSA-N
• XLogP: 3.45
• TPSA: 112.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-hydroxy-3H-pyridazine-6-carboxamide?

The IUPAC name of N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-hydroxy-3H-pyridazine-6-carboxamide (CID 170082475) is N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-hydroxy-3H-pyridazine-6-carboxamide.

What is the SMILES notation for N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-hydroxy-3H-pyridazine-6-carboxamide?

The canonical SMILES for N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-hydroxy-3H-pyridazine-6-carboxamide is CC(C)c1nc2c(N3CC[C@H](CN)C3)c(NC(=O)C3=NN(c4c(F)cccc4F)C(O)C=C3)ccc2n1C.

What is the InChIKey of N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-hydroxy-3H-pyridazine-6-carboxamide?

The InChIKey is UGJHSHPRWQOMOQ-XESZBRCGSA-N. The full InChI is InChI=1S/C27H31F2N7O2/c1-15(2)26-32-23-21(34(26)3)9-7-19(25(23)35-12-11-16(13-30)14-35)31-27(38)20-8-10-22(37)36(33-20)24-17(28)5-4-6-18(24)29/h4-10,15-16,22,37H,11-14,30H2,1-3H3,(H,31,38)/t16-,22?/m1/s1.

What are the key properties of N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-hydroxy-3H-pyridazine-6-carboxamide?

N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-hydroxy-3H-pyridazine-6-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-hydroxy-3H-pyridazine-6-carboxamide is sourced from PubChem (CID 170082475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).