N-[4-(3-aminopyrrolidin-1-yl)-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide

C26H27F2N7O2 — CID 168988190

IUPACN-[4-(3-aminopyrrolidin-1-yl)-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide
SMILESCC(C)c1nc2c(N3CCC(N)C3)c(NC(=O)c3ccnn(-c4c(F)cccc4F)c3=O)ccc2n1C
InChIInChI=1S/C26H27F2N7O2/c1-14(2)24-32-21-20(33(24)3)8-7-19(23(21)34-12-10-15(29)13-34)31-25(36)16-9-11-30-35(26(16)37)22-17(27)5-4-6-18(22)28/h4-9,11,14-15H,10,12-13,29H2,1-3H3,(H,31,36)
InChIKeyUHLGGNHOAHBUOE-UHFFFAOYSA-N
MW507.55 g/mol
LogP3.31
Rot. Bonds5

About N-[4-(3-aminopyrrolidin-1-yl)-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide

N-[4-(3-aminopyrrolidin-1-yl)-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 168988190) has the molecular formula C26H27F2N7O2 and a molecular weight of 507.55 g/mol. Its IUPAC name is N-[4-(3-aminopyrrolidin-1-yl)-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-aminopyrrolidin-1-yl)-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide
PubChem CID168988190
Molecular FormulaC26H27F2N7O2
Molecular Weight507.55 g/mol
Exact Mass507.22
IUPAC NameN-[4-(3-aminopyrrolidin-1-yl)-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide
SMILESCC(C)c1nc2c(N3CCC(N)C3)c(NC(=O)c3ccnn(-c4c(F)cccc4F)c3=O)ccc2n1C
InChIInChI=1S/C26H27F2N7O2/c1-14(2)24-32-21-20(33(24)3)8-7-19(23(21)34-12-10-15(29)13-34)31-25(36)16-9-11-30-35(26(16)37)22-17(27)5-4-6-18(22)28/h4-9,11,14-15H,10,12-13,29H2,1-3H3,(H,31,36)
InChIKeyUHLGGNHOAHBUOE-UHFFFAOYSA-N
XLogP3.31
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[(3S)-3-aminopyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide
CID 168988442
N-[4-(3-aminopyrrolidin-1-yl)-2-(3-fluoro-4-pyridinyl)-1-methylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide
CID 170083672
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988990
N-[4-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide
CID 168988510
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
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
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
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988251
N-[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide
CID 168988664
N-[4-(3-aminopyrrolidin-1-yl)-1,3-dimethyl-2-propan-2-yl-2H-benzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988856
N-[4-[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide
CID 170090312
N-[4-(4-aminopiperidin-1-yl)-1,2-dimethylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide
CID 168988755

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminopyrrolidin-1-yl)-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of N-[4-(3-aminopyrrolidin-1-yl)-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide (CID 168988190) is N-[4-(3-aminopyrrolidin-1-yl)-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for N-[4-(3-aminopyrrolidin-1-yl)-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for N-[4-(3-aminopyrrolidin-1-yl)-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide is CC(C)c1nc2c(N3CCC(N)C3)c(NC(=O)c3ccnn(-c4c(F)cccc4F)c3=O)ccc2n1C.
What is the InChIKey of N-[4-(3-aminopyrrolidin-1-yl)-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide?
The InChIKey is UHLGGNHOAHBUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O2/c1-14(2)24-32-21-20(33(24)3)8-7-19(23(21)34-12-10-15(29)13-34)31-25(36)16-9-11-30-35(26(16)37)22-17(27)5-4-6-18(22)28/h4-9,11,14-15H,10,12-13,29H2,1-3H3,(H,31,36).
What are the key properties of N-[4-(3-aminopyrrolidin-1-yl)-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide?
N-[4-(3-aminopyrrolidin-1-yl)-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 507.55 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminopyrrolidin-1-yl)-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 168988190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).