1-(2,6-difluorophenyl)-N-[1-methyl-4-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-6-oxopyridazine-3-carboxamide

C25H21F5N6O2 — CID 168988644

IUPAC1-(2,6-difluorophenyl)-N-[1-methyl-4-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-6-oxopyridazine-3-carboxamide
SMILESCn1c(CC(F)(F)F)nc2c(N3CCCC3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc21
InChIInChI=1S/C25H21F5N6O2/c1-34-18-9-7-16(23(35-11-2-3-12-35)21(18)32-19(34)13-25(28,29)30)31-24(38)17-8-10-20(37)36(33-17)22-14(26)5-4-6-15(22)27/h4-10H,2-3,11-13H2,1H3,(H,31,38)
InChIKeyJFJJBRXPGBDSHB-UHFFFAOYSA-N
MW532.47 g/mol
LogP4.35
Rot. Bonds5

About 1-(2,6-difluorophenyl)-N-[1-methyl-4-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-6-oxopyridazine-3-carboxamide

1-(2,6-difluorophenyl)-N-[1-methyl-4-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-6-oxopyridazine-3-carboxamide (PubChem CID 168988644) has the molecular formula C25H21F5N6O2 and a molecular weight of 532.47 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-N-[1-methyl-4-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-N-[1-methyl-4-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-6-oxopyridazine-3-carboxamide
PubChem CID168988644
Molecular FormulaC25H21F5N6O2
Molecular Weight532.47 g/mol
Exact Mass532.16
IUPAC Name1-(2,6-difluorophenyl)-N-[1-methyl-4-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-6-oxopyridazine-3-carboxamide
SMILESCn1c(CC(F)(F)F)nc2c(N3CCCC3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc21
InChIInChI=1S/C25H21F5N6O2/c1-34-18-9-7-16(23(35-11-2-3-12-35)21(18)32-19(34)13-25(28,29)30)31-24(38)17-8-10-20(37)36(33-17)22-14(26)5-4-6-15(22)27/h4-10H,2-3,11-13H2,1H3,(H,31,38)
InChIKeyJFJJBRXPGBDSHB-UHFFFAOYSA-N
XLogP4.35
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,6-difluorophenyl)-N-[3-(methylaminomethyl)-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide
CID 168988306
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988990
1-(2,6-difluorophenyl)-N-[3-[1-(methylamino)ethyl]-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide
CID 168988206
1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(methylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide
CID 168988646
1-(2,6-difluorophenyl)-N-[3-methanimidoyl-4-(propan-2-ylamino)-2-pyrrolidin-1-ylphenyl]-6-oxopyridazine-3-carboxamide;ethane
CID 168988277
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
1-(2,6-difluorophenyl)-N-[1-methyl-4-[(3R)-3-methylpyrrolidin-1-yl]indazol-5-yl]-6-oxopyridazine-3-carboxamide
CID 168988493
1-(2,6-difluorophenyl)-N-(7-fluoro-1-propan-2-yl-4-pyrrolidin-1-ylindazol-5-yl)-6-oxopyridazine-3-carboxamide;methanamine
CID 168988904
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-[1-tert-butyl-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988548
2-amino-5-[[1-(2,6-difluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-fluoro-N-propan-2-yl-6-pyrrolidin-1-ylbenzenecarboximidoyl chloride
CID 168988730
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 1-(2,6-difluorophenyl)-N-[1-methyl-4-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 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) is 1-(2,6-difluorophenyl)-N-[1-methyl-4-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-(2,6-difluorophenyl)-N-[1-methyl-4-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-(2,6-difluorophenyl)-N-[1-methyl-4-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-6-oxopyridazine-3-carboxamide is Cn1c(CC(F)(F)F)nc2c(N3CCCC3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc21.
What is the InChIKey of 1-(2,6-difluorophenyl)-N-[1-methyl-4-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-6-oxopyridazine-3-carboxamide?
The InChIKey is JFJJBRXPGBDSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N6O2/c1-34-18-9-7-16(23(35-11-2-3-12-35)21(18)32-19(34)13-25(28,29)30)31-24(38)17-8-10-20(37)36(33-17)22-14(26)5-4-6-15(22)27/h4-10H,2-3,11-13H2,1H3,(H,31,38).
What are the key properties of 1-(2,6-difluorophenyl)-N-[1-methyl-4-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-6-oxopyridazine-3-carboxamide?
1-(2,6-difluorophenyl)-N-[1-methyl-4-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-6-oxopyridazine-3-carboxamide has a molecular weight of 532.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-N-[1-methyl-4-pyrrolidin-1-yl-2-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).