3-[1-[4-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]propanenitrile

C27H26F2N8 — CID 142341331

IUPAC3-[1-[4-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]propanenitrile
SMILESCC[C@H]1c2cc(-c3c(F)cccc3F)nnc2[C@](C)(c2ccnc(-n3cnc(CCC#N)n3)n2)C1(C)C
InChIInChI=1S/C27H26F2N8/c1-5-17-16-14-20(23-18(28)8-6-9-19(23)29)34-35-24(16)27(4,26(17,2)3)21-11-13-31-25(33-21)37-15-32-22(36-37)10-7-12-30/h6,8-9,11,13-15,17H,5,7,10H2,1-4H3/t17-,27-/m0/s1
InChIKeyXHNWUICMIQHCJC-SOKVYYICSA-N
MW500.56 g/mol
LogP5.09
Rot. Bonds6

About 3-[1-[4-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]propanenitrile

3-[1-[4-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]propanenitrile (PubChem CID 142341331) has the molecular formula C27H26F2N8 and a molecular weight of 500.56 g/mol. Its IUPAC name is 3-[1-[4-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-[4-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]propanenitrile
PubChem CID142341331
Molecular FormulaC27H26F2N8
Molecular Weight500.56 g/mol
Exact Mass500.22
IUPAC Name3-[1-[4-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]propanenitrile
SMILESCC[C@H]1c2cc(-c3c(F)cccc3F)nnc2[C@](C)(c2ccnc(-n3cnc(CCC#N)n3)n2)C1(C)C
InChIInChI=1S/C27H26F2N8/c1-5-17-16-14-20(23-18(28)8-6-9-19(23)29)34-35-24(16)27(4,26(17,2)3)21-11-13-31-25(33-21)37-15-32-22(36-37)10-7-12-30/h6,8-9,11,13-15,17H,5,7,10H2,1-4H3/t17-,27-/m0/s1
InChIKeyXHNWUICMIQHCJC-SOKVYYICSA-N
XLogP5.09
TPSA106.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[1-[4-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]propanenitrile with MolForge

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Related Compounds

N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
2-{3-Phenylpyrazolo[1,5-a]pyrimidin-6-yl}pyridine
CID 5329461
Pyrazolo[1,5-a]pyrimidine, 3-(4-fluorophenyl)-6-(4-pyridinyl)-
CID 5329462
3-(6-{[(1s)-1-(4-Fluorophenyl)ethyl]amino}pyrimidin-4-Yl)pyrazolo[1,5-A]pyrimidin-2-Amine
CID 44159834
(R)-3-(6-(1-(4-fluorophenyl)butylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44159000
(R)-3-(6-(1-(4-fluorophenyl)-2-methylpropylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44159001
(R)-3-(6-(1-(4-fluorophenyl)ethylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44160207
2-methyl-3-phenyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine
CID 1972658
(R)-3-(6-(1-(4-fluorophenyl)propylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 45486142
2-Phenyl-5-pyridin-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2822979
2-methyl-3-phenyl-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine
CID 1962660
1-[(2-Fluorophenyl)methyl]-4-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 9858247

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]propanenitrile?
The IUPAC name of 3-[1-[4-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]propanenitrile (CID 142341331) is 3-[1-[4-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]propanenitrile.
What is the SMILES notation for 3-[1-[4-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]propanenitrile?
The canonical SMILES for 3-[1-[4-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]propanenitrile is CC[C@H]1c2cc(-c3c(F)cccc3F)nnc2[C@](C)(c2ccnc(-n3cnc(CCC#N)n3)n2)C1(C)C.
What is the InChIKey of 3-[1-[4-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]propanenitrile?
The InChIKey is XHNWUICMIQHCJC-SOKVYYICSA-N. The full InChI is InChI=1S/C27H26F2N8/c1-5-17-16-14-20(23-18(28)8-6-9-19(23)29)34-35-24(16)27(4,26(17,2)3)21-11-13-31-25(33-21)37-15-32-22(36-37)10-7-12-30/h6,8-9,11,13-15,17H,5,7,10H2,1-4H3/t17-,27-/m0/s1.
What are the key properties of 3-[1-[4-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]propanenitrile?
3-[1-[4-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]propanenitrile has a molecular weight of 500.56 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(5R,7S)-3-(2,6-difluorophenyl)-5-ethyl-6,6,7-trimethyl-5H-cyclopenta[c]pyridazin-7-yl]pyrimidin-2-yl]-1,2,4-triazol-3-yl]propanenitrile is sourced from PubChem (CID 142341331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).