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

C24H21F4N7O2 — CID 168988990

IUPACN-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESCn1c(C(F)F)nc2c(N3CC[C@@H](N)C3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc21
InChIInChI=1S/C24H21F4N7O2/c1-33-17-7-5-15(21(34-10-9-12(29)11-34)19(17)31-23(33)22(27)28)30-24(37)16-6-8-18(36)35(32-16)20-13(25)3-2-4-14(20)26/h2-8,12,22H,9-11,29H2,1H3,(H,30,37)/t12-/m1/s1
InChIKeyZRMKMOJJEDIOMH-GFCCVEGCSA-N
MW515.47 g/mol
LogP3.12
Rot. Bonds5

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

N-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988990) has the molecular formula C24H21F4N7O2 and a molecular weight of 515.47 g/mol. Its IUPAC name is N-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
PubChem CID168988990
Molecular FormulaC24H21F4N7O2
Molecular Weight515.47 g/mol
Exact Mass515.17
IUPAC NameN-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
SMILESCn1c(C(F)F)nc2c(N3CC[C@@H](N)C3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc21
InChIInChI=1S/C24H21F4N7O2/c1-33-17-7-5-15(21(34-10-9-12(29)11-34)19(17)31-23(33)22(27)28)30-24(37)16-6-8-18(36)35(32-16)20-13(25)3-2-4-14(20)26/h2-8,12,22H,9-11,29H2,1H3,(H,30,37)/t12-/m1/s1
InChIKeyZRMKMOJJEDIOMH-GFCCVEGCSA-N
XLogP3.12
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-(3-aminopyrrolidin-1-yl)-1-methyl-2-propan-2-ylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide
CID 168988190
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
1-(2,6-difluorophenyl)-N-[1-methyl-4-[(3R)-3-methylpyrrolidin-1-yl]indazol-5-yl]-6-oxopyridazine-3-carboxamide
CID 168988493
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-3-methyl-4-[(methylideneamino)-(oxan-4-yl)amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988208
1-(2,6-difluorophenyl)-N-[1-methyl-4-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-6-oxopyridazine-3-carboxamide
CID 168988644
N-[4-[(3S)-3-aminopyrrolidin-1-yl]-1,2-dimethylbenzimidazol-5-yl]-2-(2,6-difluorophenyl)-3-oxopyridazine-4-carboxamide
CID 168988442
N-[4-amino-2-(4-aminopiperidin-1-yl)-3-(propan-2-yliminomethyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988166
N-[1-tert-butyl-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988548
N-[1-cyclopropyl-4-[(3R)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 170088275

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988990) is N-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is Cn1c(C(F)F)nc2c(N3CC[C@@H](N)C3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc21.
What is the InChIKey of N-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is ZRMKMOJJEDIOMH-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H21F4N7O2/c1-33-17-7-5-15(21(34-10-9-12(29)11-34)19(17)31-23(33)22(27)28)30-24(37)16-6-8-18(36)35(32-16)20-13(25)3-2-4-14(20)26/h2-8,12,22H,9-11,29H2,1H3,(H,30,37)/t12-/m1/s1.
What are the key properties of N-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 515.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).