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

C29H31F2N7O3 — CID 168988344

IUPACN-[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
SMILESCc1nc2c(N3C[C@H](N)C(C)(C)C3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc2n1[C@H]1CCOC1
InChIInChI=1S/C29H31F2N7O3/c1-16-33-25-22(37(16)17-11-12-41-14-17)9-7-20(27(25)36-13-23(32)29(2,3)15-36)34-28(40)21-8-10-24(39)38(35-21)26-18(30)5-4-6-19(26)31/h4-10,17,23H,11-15,32H2,1-3H3,(H,34,40)/t17-,23-/m0/s1
InChIKeyYXYPCXXXBQDVAV-SBUREZEXSA-N
MW563.61 g/mol
LogP3.56
Rot. Bonds5

About 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

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 (PubChem CID 168988344) has the molecular formula C29H31F2N7O3 and a molecular weight of 563.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID168988344
Molecular FormulaC29H31F2N7O3
Molecular Weight563.61 g/mol
Exact Mass563.25
IUPAC NameN-[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
SMILESCc1nc2c(N3C[C@H](N)C(C)(C)C3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc2n1[C@H]1CCOC1
InChIInChI=1S/C29H31F2N7O3/c1-16-33-25-22(37(16)17-11-12-41-14-17)9-7-20(27(25)36-13-23(32)29(2,3)15-36)34-28(40)21-8-10-24(39)38(35-21)26-18(30)5-4-6-19(26)31/h4-10,17,23H,11-15,32H2,1-3H3,(H,34,40)/t17-,23-/m0/s1
InChIKeyYXYPCXXXBQDVAV-SBUREZEXSA-N
XLogP3.56
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

N-[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-[(3R)-oxolan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 170091185
N-[4-[(4S)-4-amino-3,3-dimethylpyrrolidin-1-yl]-1-(1,1,2,2,2-pentadeuterioethyl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 177108972
1-(2,6-difluorophenyl)-N-[4-[(3R)-3-methylpyrrolidin-1-yl]-1-[(3R)-oxolan-3-yl]indazol-5-yl]-6-oxopyridazine-3-carboxamide
CID 168988229
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-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-[(3R)-oxan-3-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988562
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-[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-[(3R)-3-aminopyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988251
N-[4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 176511318
N-[2-(5-azaspiro[2.4]heptan-5-yl)-3-(methylaminomethyl)-4-(oxolan-3-ylamino)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988686
N-[2-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-3-methanimidoyl-4-[[(3R)-oxan-3-yl]amino]phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168989069

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(N3C[C@H](N)C(C)(C)C3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc2n1[C@H]1CCOC1.
What is the InChIKey of 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?
The InChIKey is YXYPCXXXBQDVAV-SBUREZEXSA-N. The full InChI is InChI=1S/C29H31F2N7O3/c1-16-33-25-22(37(16)17-11-12-41-14-17)9-7-20(27(25)36-13-23(32)29(2,3)15-36)34-28(40)21-8-10-24(39)38(35-21)26-18(30)5-4-6-19(26)31/h4-10,17,23H,11-15,32H2,1-3H3,(H,34,40)/t17-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 563.61 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168988344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).