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

C18H16F4N4O — CID 161260112

IUPAC[(1S)-6-fluoro-1,9-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)[C@H](C)N(C(=O)c1cc(C(F)(F)F)[nH]n1)CC3
InChIInChI=1S/C18H16F4N4O/c1-8-3-4-10(19)16-14(8)15-9(2)26(6-5-11(15)23-16)17(27)12-7-13(25-24-12)18(20,21)22/h3-4,7,9,23H,5-6H2,1-2H3,(H,24,25)/t9-/m0/s1
InChIKeyVCLBFHAEHYVLJA-VIFPVBQESA-N
MW380.35 g/mol
LogP4.12
Rot. Bonds1

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

[(1S)-6-fluoro-1,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 161260112) has the molecular formula C18H16F4N4O and a molecular weight of 380.35 g/mol. Its IUPAC name is [(1S)-6-fluoro-1,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(1S)-6-fluoro-1,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID161260112
Molecular FormulaC18H16F4N4O
Molecular Weight380.35 g/mol
Exact Mass380.13
IUPAC Name[(1S)-6-fluoro-1,9-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)[C@H](C)N(C(=O)c1cc(C(F)(F)F)[nH]n1)CC3
InChIInChI=1S/C18H16F4N4O/c1-8-3-4-10(19)16-14(8)15-9(2)26(6-5-11(15)23-16)17(27)12-7-13(25-24-12)18(20,21)22/h3-4,7,9,23H,5-6H2,1-2H3,(H,24,25)/t9-/m0/s1
InChIKeyVCLBFHAEHYVLJA-VIFPVBQESA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(1S)-6-fluoro-1,9-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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Frequently Asked Questions

What is the IUPAC name of [(1S)-6-fluoro-1,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(1S)-6-fluoro-1,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 161260112) is [(1S)-6-fluoro-1,9-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 [(1S)-6-fluoro-1,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(1S)-6-fluoro-1,9-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)[C@H](C)N(C(=O)c1cc(C(F)(F)F)[nH]n1)CC3.
What is the InChIKey of [(1S)-6-fluoro-1,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is VCLBFHAEHYVLJA-VIFPVBQESA-N. The full InChI is InChI=1S/C18H16F4N4O/c1-8-3-4-10(19)16-14(8)15-9(2)26(6-5-11(15)23-16)17(27)12-7-13(25-24-12)18(20,21)22/h3-4,7,9,23H,5-6H2,1-2H3,(H,24,25)/t9-/m0/s1.
What are the key properties of [(1S)-6-fluoro-1,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
[(1S)-6-fluoro-1,9-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 4.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-fluoro-1,9-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 161260112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).