N-[4-(3-aminopyrrolidin-1-yl)-2-(3-fluoro-4-pyridinyl)-1-methylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide

C28H23F3N8O2 — CID 170083672

IUPACN-[4-(3-aminopyrrolidin-1-yl)-2-(3-fluoro-4-pyridinyl)-1-methylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide
SMILESCn1c(-c2ccncc2F)nc2c(N3CCC(N)C3)c(NC(=O)c3ccnn(-c4c(F)cccc4F)c3=O)ccc21
InChIInChI=1S/C28H23F3N8O2/c1-37-22-6-5-21(35-27(40)17-8-11-34-39(28(17)41)24-18(29)3-2-4-19(24)30)25(38-12-9-15(32)14-38)23(22)36-26(37)16-7-10-33-13-20(16)31/h2-8,10-11,13,15H,9,12,14,32H2,1H3,(H,35,40)
InChIKeyAJYGTOCEASKFOF-UHFFFAOYSA-N
MW560.54 g/mol
LogP3.39
Rot. Bonds5

About N-[4-(3-aminopyrrolidin-1-yl)-2-(3-fluoro-4-pyridinyl)-1-methylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide

N-[4-(3-aminopyrrolidin-1-yl)-2-(3-fluoro-4-pyridinyl)-1-methylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 170083672) has the molecular formula C28H23F3N8O2 and a molecular weight of 560.54 g/mol. Its IUPAC name is N-[4-(3-aminopyrrolidin-1-yl)-2-(3-fluoro-4-pyridinyl)-1-methylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-aminopyrrolidin-1-yl)-2-(3-fluoro-4-pyridinyl)-1-methylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide
PubChem CID170083672
Molecular FormulaC28H23F3N8O2
Molecular Weight560.54 g/mol
Exact Mass560.19
IUPAC NameN-[4-(3-aminopyrrolidin-1-yl)-2-(3-fluoro-4-pyridinyl)-1-methylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide
SMILESCn1c(-c2ccncc2F)nc2c(N3CCC(N)C3)c(NC(=O)c3ccnn(-c4c(F)cccc4F)c3=O)ccc21
InChIInChI=1S/C28H23F3N8O2/c1-37-22-6-5-21(35-27(40)17-8-11-34-39(28(17)41)24-18(29)3-2-4-19(24)30)25(38-12-9-15(32)14-38)23(22)36-26(37)16-7-10-33-13-20(16)31/h2-8,10-11,13,15H,9,12,14,32H2,1H3,(H,35,40)
InChIKeyAJYGTOCEASKFOF-UHFFFAOYSA-N
XLogP3.39
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.54
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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)-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide
CID 168988190
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-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]-2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide
CID 168988664
N-[4-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide
CID 170647601
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-[(3R)-3-aminopyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988251
N-[4-(4-aminopiperidin-1-yl)-1,2-dimethylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide
CID 168988755
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 176511312
N-[4-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluorophenyl)-2-fluorobenzamide
CID 170647838

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminopyrrolidin-1-yl)-2-(3-fluoro-4-pyridinyl)-1-methylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of 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) is N-[4-(3-aminopyrrolidin-1-yl)-2-(3-fluoro-4-pyridinyl)-1-methylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for N-[4-(3-aminopyrrolidin-1-yl)-2-(3-fluoro-4-pyridinyl)-1-methylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for N-[4-(3-aminopyrrolidin-1-yl)-2-(3-fluoro-4-pyridinyl)-1-methylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide is Cn1c(-c2ccncc2F)nc2c(N3CCC(N)C3)c(NC(=O)c3ccnn(-c4c(F)cccc4F)c3=O)ccc21.
What is the InChIKey of N-[4-(3-aminopyrrolidin-1-yl)-2-(3-fluoro-4-pyridinyl)-1-methylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide?
The InChIKey is AJYGTOCEASKFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N8O2/c1-37-22-6-5-21(35-27(40)17-8-11-34-39(28(17)41)24-18(29)3-2-4-19(24)30)25(38-12-9-15(32)14-38)23(22)36-26(37)16-7-10-33-13-20(16)31/h2-8,10-11,13,15H,9,12,14,32H2,1H3,(H,35,40).
What are the key properties of N-[4-(3-aminopyrrolidin-1-yl)-2-(3-fluoro-4-pyridinyl)-1-methylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide?
N-[4-(3-aminopyrrolidin-1-yl)-2-(3-fluoro-4-pyridinyl)-1-methylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 560.54 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminopyrrolidin-1-yl)-2-(3-fluoro-4-pyridinyl)-1-methylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 170083672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).