[(3R)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C18H16F4N4O — CID 158934164

IUPAC[(3R)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCc1ccc(F)c2[nH]c3c(c12)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)[C@H](C)C3
InChIInChI=1S/C18H16F4N4O/c1-8-3-4-11(19)16-15(8)10-7-26(9(2)5-12(10)23-16)17(27)13-6-14(25-24-13)18(20,21)22/h3-4,6,9,23H,5,7H2,1-2H3,(H,24,25)/t9-/m1/s1
InChIKeyJJLCJTRWPFBLFJ-SECBINFHSA-N
MW380.35 g/mol
LogP3.94
Rot. Bonds1

About [(3R)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

[(3R)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 158934164) has the molecular formula C18H16F4N4O and a molecular weight of 380.35 g/mol. Its IUPAC name is [(3R)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3R)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID158934164
Molecular FormulaC18H16F4N4O
Molecular Weight380.35 g/mol
Exact Mass380.13
IUPAC Name[(3R)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCc1ccc(F)c2[nH]c3c(c12)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)[C@H](C)C3
InChIInChI=1S/C18H16F4N4O/c1-8-3-4-11(19)16-15(8)10-7-26(9(2)5-12(10)23-16)17(27)13-6-14(25-24-13)18(20,21)22/h3-4,6,9,23H,5,7H2,1-2H3,(H,24,25)/t9-/m1/s1
InChIKeyJJLCJTRWPFBLFJ-SECBINFHSA-N
XLogP3.94
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(3R)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone with MolForge

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Related Compounds

Pamiparib
CID 135565554
N-[2-Fluoro-5-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]phenyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 9934283
US10022354, Example 61
CID 121279700
2-(2-amino-2-methylpropanoyl)-2,3,4,9-tetrahydro-2,4,9,10-tetraazacyclohepta[def]fluoren-8(1H)-one
CID 136242930
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CID 136242934
3-tert-butyl-N'-[(E)-(1,2-dimethyl-1H-indol-3-yl)methylidene]-1H-pyrazole-5-carbohydrazide
CID 6883112
3-methyl-N'-[(E)-(2-methyl-1H-indol-3-yl)methylidene]-1H-pyrazole-5-carbohydrazide
CID 135457649
3-isopropyl-N'-[(2-methyl-1H-indol-3-yl)methylene]-1H-pyrazole-5-carbohydrazide
CID 135505314
(E)-N'-((1H-indol-3-yl)methylene)-3-isopropyl-1H-pyrazole-5-carbohydrazide
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1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 506360
N-[6-(1H-Indol-4-yl)-1H-indazol-4-yl]-2-pyridinecarboxamide
CID 44540407
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CID 73212936

Frequently Asked Questions

What is the IUPAC name of [(3R)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(3R)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 158934164) is [(3R)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(3R)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(3R)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is Cc1ccc(F)c2[nH]c3c(c12)CN(C(=O)c1cc(C(F)(F)F)[nH]n1)[C@H](C)C3.
What is the InChIKey of [(3R)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is JJLCJTRWPFBLFJ-SECBINFHSA-N. The full InChI is InChI=1S/C18H16F4N4O/c1-8-3-4-11(19)16-15(8)10-7-26(9(2)5-12(10)23-16)17(27)13-6-14(25-24-13)18(20,21)22/h3-4,6,9,23H,5,7H2,1-2H3,(H,24,25)/t9-/m1/s1.
What are the key properties of [(3R)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
[(3R)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 380.35 g/mol, XLogP of 3.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-6-fluoro-3,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 158934164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).