N-[4-[(3S)-3-aminopyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide

C24H23F2N7O2 — CID 168988442

IUPACN-[4-[(3S)-3-aminopyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide
SMILESCc1nc2c(N3CC[C@H](N)C3)c(NC(=O)c3ccnn(-c4c(F)cccc4F)c3=O)ccc2n1C
InChIInChI=1S/C24H23F2N7O2/c1-13-29-20-19(31(13)2)7-6-18(22(20)32-11-9-14(27)12-32)30-23(34)15-8-10-28-33(24(15)35)21-16(25)4-3-5-17(21)26/h3-8,10,14H,9,11-12,27H2,1-2H3,(H,30,34)/t14-/m0/s1
InChIKeyONNYCUPRIIIEHG-AWEZNQCLSA-N
MW479.49 g/mol
LogP2.50
Rot. Bonds4

About N-[4-[(3S)-3-aminopyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide

N-[4-[(3S)-3-aminopyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 168988442) has the molecular formula C24H23F2N7O2 and a molecular weight of 479.49 g/mol. Its IUPAC name is N-[4-[(3S)-3-aminopyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-aminopyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide
PubChem CID168988442
Molecular FormulaC24H23F2N7O2
Molecular Weight479.49 g/mol
Exact Mass479.19
IUPAC NameN-[4-[(3S)-3-aminopyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide
SMILESCc1nc2c(N3CC[C@H](N)C3)c(NC(=O)c3ccnn(-c4c(F)cccc4F)c3=O)ccc2n1C
InChIInChI=1S/C24H23F2N7O2/c1-13-29-20-19(31(13)2)7-6-18(22(20)32-11-9-14(27)12-32)30-23(34)15-8-10-28-33(24(15)35)21-16(25)4-3-5-17(21)26/h3-8,10,14H,9,11-12,27H2,1-2H3,(H,30,34)/t14-/m0/s1
InChIKeyONNYCUPRIIIEHG-AWEZNQCLSA-N
XLogP2.50
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-(3-aminopyrrolidin-1-yl)-2-(3-fluoro-4-pyridinyl)-1-methylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide
CID 170083672
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-[(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-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)-3-oxopyridazine-4-carboxamide
CID 168988510
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-(4-aminopiperidin-1-yl)-1,2-dimethylbenzimidazol-5-yl]-3-fluoro-2-(2-fluoro-6-methoxyphenyl)pyridine-4-carboxamide
CID 168988755
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-[(3R)-3-aminopyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988251
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-[(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-[(4R)-4-amino-3,3-dimethylpyrrolidin-1-yl]-2-methyl-1-[(3S)-oxolan-3-yl]benzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988344

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-aminopyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of N-[4-[(3S)-3-aminopyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide (CID 168988442) is N-[4-[(3S)-3-aminopyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for N-[4-[(3S)-3-aminopyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for N-[4-[(3S)-3-aminopyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide is Cc1nc2c(N3CC[C@H](N)C3)c(NC(=O)c3ccnn(-c4c(F)cccc4F)c3=O)ccc2n1C.
What is the InChIKey of N-[4-[(3S)-3-aminopyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide?
The InChIKey is ONNYCUPRIIIEHG-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23F2N7O2/c1-13-29-20-19(31(13)2)7-6-18(22(20)32-11-9-14(27)12-32)30-23(34)15-8-10-28-33(24(15)35)21-16(25)4-3-5-17(21)26/h3-8,10,14H,9,11-12,27H2,1-2H3,(H,30,34)/t14-/m0/s1.
What are the key properties of N-[4-[(3S)-3-aminopyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide?
N-[4-[(3S)-3-aminopyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 479.49 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-aminopyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 168988442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).