N-[4-methyl-3-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(pentafluoro-λ6-sulfanyl)-5-piperazin-1-ylbenzamide

C28H26F5N7OS — CID 86690978

IUPACN-[4-methyl-3-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(pentafluoro-λ6-sulfanyl)-5-piperazin-1-ylbenzamide
SMILESCc1ccc(NC(=O)c2cc(N3CCNCC3)cc(S(F)(F)(F)(F)F)c2)cc1-n1ccn2nc(-c3cccnc3)cc12
InChIInChI=1S/C28H26F5N7OS/c1-19-4-5-22(15-26(19)39-11-12-40-27(39)17-25(37-40)20-3-2-6-35-18-20)36-28(41)21-13-23(38-9-7-34-8-10-38)16-24(14-21)42(29,30,31,32)33/h2-6,11-18,34H,7-10H2,1H3,(H,36,41)
InChIKeyWSVVCRXOLQQTHC-UHFFFAOYSA-N
MW603.62 g/mol
LogP6.81
Rot. Bonds6

About N-[4-methyl-3-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(pentafluoro-λ6-sulfanyl)-5-piperazin-1-ylbenzamide

N-[4-methyl-3-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(pentafluoro-λ6-sulfanyl)-5-piperazin-1-ylbenzamide (PubChem CID 86690978) has the molecular formula C28H26F5N7OS and a molecular weight of 603.62 g/mol. Its IUPAC name is N-[4-methyl-3-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(pentafluoro-λ6-sulfanyl)-5-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-methyl-3-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(pentafluoro-λ6-sulfanyl)-5-piperazin-1-ylbenzamide
PubChem CID86690978
Molecular FormulaC28H26F5N7OS
Molecular Weight603.62 g/mol
Exact Mass603.18
IUPAC NameN-[4-methyl-3-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(pentafluoro-λ6-sulfanyl)-5-piperazin-1-ylbenzamide
SMILESCc1ccc(NC(=O)c2cc(N3CCNCC3)cc(S(F)(F)(F)(F)F)c2)cc1-n1ccn2nc(-c3cccnc3)cc12
InChIInChI=1S/C28H26F5N7OS/c1-19-4-5-22(15-26(19)39-11-12-40-27(39)17-25(37-40)20-3-2-6-35-18-20)36-28(41)21-13-23(38-9-7-34-8-10-38)16-24(14-21)42(29,30,31,32)33/h2-6,11-18,34H,7-10H2,1H3,(H,36,41)
InChIKeyWSVVCRXOLQQTHC-UHFFFAOYSA-N
XLogP6.81
TPSA79.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.62
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-Cyano-5-[[[2,4-dimethyl-5-[6-(3-pyridinyl)-1H-imidazo[1,2-b]pyrazol-1-yl]phenyl]amino]carbonyl]phenyl]pentafluorosulfur
CID 71623052
4-fluoro-N-[3-(4-imidazo[1,2-b]pyridazin-3-ylpyrazol-1-yl)-4-methylphenyl]benzamide
CID 141429627
N-[3-(4-imidazo[1,2-b]pyridazin-3-ylpyrazol-1-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 141429631
N-[3-(4-imidazo[1,2-b]pyridazin-3-ylpyrazol-1-yl)-4-methylphenyl]-4-(trifluoromethyl)benzamide
CID 141429634
4-ethyl-N-[3-(4-imidazo[1,2-b]pyridazin-3-ylpyrazol-1-yl)-4-methylphenyl]benzamide
CID 141429638
N-{2,4-Dimethyl-5-[6-(pyridin-3-yl)-1H-imidazo[1,2-b]pyrazol-1-yl]phenyl}-3-(2-hydroxypropan-2-yl)-5-(pentafluoro-lambda6-sulphanyl)benzamide
CID 71666961
3-cyano-N-[2,4-dimethyl-5-(6-pyridazin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-lambda6-sulfanyl)benzamide
CID 71667105
N-[2,4-dimethyl-5-(6-pyridazin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(pentafluoro-lambda6-sulfanyl)benzamide
CID 71667107
3-(4-cyanopiperidin-1-yl)-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-lambda6-sulfanyl)benzamide
CID 71667402
N-{2,4-Dimethyl-5-[6-(pyridin-3-yl)-1H-imidazo[1,2-b]pyrazol-1-yl]phenyl}-3-[(2-methoxy-ethoxy)methyl]-5-(pentafluoro-lambda6-sulphanyl)benzamide
CID 71667404
N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-fluoro-5-(pentafluoro-lambda6-sulfanyl)benzamide
CID 89699568
2-tert-butyl-6-cyano-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 89699645

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(pentafluoro-λ6-sulfanyl)-5-piperazin-1-ylbenzamide?
The IUPAC name of N-[4-methyl-3-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(pentafluoro-λ6-sulfanyl)-5-piperazin-1-ylbenzamide (CID 86690978) is N-[4-methyl-3-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(pentafluoro-λ6-sulfanyl)-5-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[4-methyl-3-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(pentafluoro-λ6-sulfanyl)-5-piperazin-1-ylbenzamide?
The canonical SMILES for N-[4-methyl-3-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(pentafluoro-λ6-sulfanyl)-5-piperazin-1-ylbenzamide is Cc1ccc(NC(=O)c2cc(N3CCNCC3)cc(S(F)(F)(F)(F)F)c2)cc1-n1ccn2nc(-c3cccnc3)cc12.
What is the InChIKey of N-[4-methyl-3-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(pentafluoro-λ6-sulfanyl)-5-piperazin-1-ylbenzamide?
The InChIKey is WSVVCRXOLQQTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F5N7OS/c1-19-4-5-22(15-26(19)39-11-12-40-27(39)17-25(37-40)20-3-2-6-35-18-20)36-28(41)21-13-23(38-9-7-34-8-10-38)16-24(14-21)42(29,30,31,32)33/h2-6,11-18,34H,7-10H2,1H3,(H,36,41).
What are the key properties of N-[4-methyl-3-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(pentafluoro-λ6-sulfanyl)-5-piperazin-1-ylbenzamide?
N-[4-methyl-3-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(pentafluoro-λ6-sulfanyl)-5-piperazin-1-ylbenzamide has a molecular weight of 603.62 g/mol, XLogP of 6.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(pentafluoro-λ6-sulfanyl)-5-piperazin-1-ylbenzamide is sourced from PubChem (CID 86690978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).