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

C17H14F4N4O — CID 159817161

IUPAC(6-fluoro-9-methyl-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)CC3
InChIInChI=1S/C17H14F4N4O/c1-8-2-3-10(18)15-14(8)9-7-25(5-4-11(9)22-15)16(26)12-6-13(24-23-12)17(19,20)21/h2-3,6,22H,4-5,7H2,1H3,(H,23,24)
InChIKeyNLTIRULISDKNKR-UHFFFAOYSA-N
MW366.32 g/mol
LogP3.56
Rot. Bonds1

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

(6-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 159817161) has the molecular formula C17H14F4N4O and a molecular weight of 366.32 g/mol. Its IUPAC name is (6-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID159817161
Molecular FormulaC17H14F4N4O
Molecular Weight366.32 g/mol
Exact Mass366.11
IUPAC Name(6-fluoro-9-methyl-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)CC3
InChIInChI=1S/C17H14F4N4O/c1-8-2-3-10(18)15-14(8)9-7-25(5-4-11(9)22-15)16(26)12-6-13(24-23-12)17(19,20)21/h2-3,6,22H,4-5,7H2,1H3,(H,23,24)
InChIKeyNLTIRULISDKNKR-UHFFFAOYSA-N
XLogP3.56
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of (6-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 159817161) is (6-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for (6-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for (6-fluoro-9-methyl-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)CC3.
What is the InChIKey of (6-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is NLTIRULISDKNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N4O/c1-8-2-3-10(18)15-14(8)9-7-25(5-4-11(9)22-15)16(26)12-6-13(24-23-12)17(19,20)21/h2-3,6,22H,4-5,7H2,1H3,(H,23,24).
What are the key properties of (6-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
(6-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 366.32 g/mol, XLogP of 3.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-9-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 159817161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).