tert-butyl N-[(3R)-1-[5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-1-methyl-2-propan-2-ylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate

C31H35F2N7O4 — CID 168988657

About tert-butyl N-[(3R)-1-[5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-1-methyl-2-propan-2-ylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-1-methyl-2-propan-2-ylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 168988657) has the molecular formula C31H35F2N7O4 and a molecular weight of 607.66 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-1-methyl-2-propan-2-ylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-1-methyl-2-propan-2-ylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 168988657
• Molecular Formula: C31H35F2N7O4
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.27
• IUPAC Name: tert-butyl N-[(3R)-1-[5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-1-methyl-2-propan-2-ylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)c1nc2c(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc2n1C
• InChI: InChI=1S/C31H35F2N7O4/c1-17(2)28-36-25-23(38(28)6)12-10-21(27(25)39-15-14-18(16-39)34-30(43)44-31(3,4)5)35-29(42)22-11-13-24(41)40(37-22)26-19(32)8-7-9-20(26)33/h7-13,17-18H,14-16H2,1-6H3,(H,34,43)(H,35,42)/t18-/m1/s1
• InChIKey: BCNQPRYVMPPQAM-GOSISDBHSA-N
• XLogP: 4.88
• 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	607.66
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3R)-1-[5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-1-methyl-2-propan-2-ylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate (CID 168988657) is tert-butyl N-[(3R)-1-[5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-1-methyl-2-propan-2-ylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-1-[5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-1-methyl-2-propan-2-ylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate is CC(C)c1nc2c(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc2n1C.

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

The InChIKey is BCNQPRYVMPPQAM-GOSISDBHSA-N. The full InChI is InChI=1S/C31H35F2N7O4/c1-17(2)28-36-25-23(38(28)6)12-10-21(27(25)39-15-14-18(16-39)34-30(43)44-31(3,4)5)35-29(42)22-11-13-24(41)40(37-22)26-19(32)8-7-9-20(26)33/h7-13,17-18H,14-16H2,1-6H3,(H,34,43)(H,35,42)/t18-/m1/s1.

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

tert-butyl N-[(3R)-1-[5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-1-methyl-2-propan-2-ylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 607.66 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-1-methyl-2-propan-2-ylbenzimidazol-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 168988657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).