tert-butyl N-[(3S)-1-[1-cyclopropyl-5-[[2-(2,6-difluorophenyl)-3-oxopyridazine-4-carbonyl]amino]-2-methylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate

C31H33F2N7O4 — CID 168989000

About tert-butyl N-[(3S)-1-[1-cyclopropyl-5-[[2-(2,6-difluorophenyl)-3-oxopyridazine-4-carbonyl]amino]-2-methylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[1-cyclopropyl-5-[[2-(2,6-difluorophenyl)-3-oxopyridazine-4-carbonyl]amino]-2-methylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 168989000) has the molecular formula C31H33F2N7O4 and a molecular weight of 605.65 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[1-cyclopropyl-5-[[2-(2,6-difluorophenyl)-3-oxopyridazine-4-carbonyl]amino]-2-methylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[1-cyclopropyl-5-[[2-(2,6-difluorophenyl)-3-oxopyridazine-4-carbonyl]amino]-2-methylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 168989000
• Molecular Formula: C31H33F2N7O4
• Molecular Weight: 605.65 g/mol
• Exact Mass: 605.26
• IUPAC Name: tert-butyl N-[(3S)-1-[1-cyclopropyl-5-[[2-(2,6-difluorophenyl)-3-oxopyridazine-4-carbonyl]amino]-2-methylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate
• SMILES: Cc1nc2c(N3CC[C@H](NC(=O)OC(C)(C)C)C3)c(NC(=O)c3ccnn(-c4c(F)cccc4F)c3=O)ccc2n1C1CC1
• InChI: InChI=1S/C31H33F2N7O4/c1-17-35-25-24(39(17)19-8-9-19)11-10-23(27(25)38-15-13-18(16-38)36-30(43)44-31(2,3)4)37-28(41)20-12-14-34-40(29(20)42)26-21(32)6-5-7-22(26)33/h5-7,10-12,14,18-19H,8-9,13,15-16H2,1-4H3,(H,36,43)(H,37,41)/t18-/m0/s1
• InChIKey: OINNVYQTLIZNKC-SFHVURJKSA-N
• XLogP: 4.86
• TPSA: 123.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.65
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[1-cyclopropyl-5-[[2-(2,6-difluorophenyl)-3-oxopyridazine-4-carbonyl]amino]-2-methylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[1-cyclopropyl-5-[[2-(2,6-difluorophenyl)-3-oxopyridazine-4-carbonyl]amino]-2-methylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate (CID 168989000) is tert-butyl N-[(3S)-1-[1-cyclopropyl-5-[[2-(2,6-difluorophenyl)-3-oxopyridazine-4-carbonyl]amino]-2-methylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[1-cyclopropyl-5-[[2-(2,6-difluorophenyl)-3-oxopyridazine-4-carbonyl]amino]-2-methylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[1-cyclopropyl-5-[[2-(2,6-difluorophenyl)-3-oxopyridazine-4-carbonyl]amino]-2-methylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate is Cc1nc2c(N3CC[C@H](NC(=O)OC(C)(C)C)C3)c(NC(=O)c3ccnn(-c4c(F)cccc4F)c3=O)ccc2n1C1CC1.

What is the InChIKey of tert-butyl N-[(3S)-1-[1-cyclopropyl-5-[[2-(2,6-difluorophenyl)-3-oxopyridazine-4-carbonyl]amino]-2-methylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is OINNVYQTLIZNKC-SFHVURJKSA-N. The full InChI is InChI=1S/C31H33F2N7O4/c1-17-35-25-24(39(17)19-8-9-19)11-10-23(27(25)38-15-13-18(16-38)36-30(43)44-31(2,3)4)37-28(41)20-12-14-34-40(29(20)42)26-21(32)6-5-7-22(26)33/h5-7,10-12,14,18-19H,8-9,13,15-16H2,1-4H3,(H,36,43)(H,37,41)/t18-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[1-cyclopropyl-5-[[2-(2,6-difluorophenyl)-3-oxopyridazine-4-carbonyl]amino]-2-methylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[1-cyclopropyl-5-[[2-(2,6-difluorophenyl)-3-oxopyridazine-4-carbonyl]amino]-2-methylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 605.65 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[1-cyclopropyl-5-[[2-(2,6-difluorophenyl)-3-oxopyridazine-4-carbonyl]amino]-2-methylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 168989000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).