3,3,3-trifluoro-1-[3-(2-methyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]propan-1-one

C19H19F3N4O — CID 66551531

IUPAC3,3,3-trifluoro-1-[3-(2-methyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]propan-1-one
SMILESCc1cc2c(ncc3nccc(C4CCCN(C(=O)CC(F)(F)F)C4)c32)[nH]1
InChIInChI=1S/C19H19F3N4O/c1-11-7-14-17-13(4-5-23-15(17)9-24-18(14)25-11)12-3-2-6-26(10-12)16(27)8-19(20,21)22/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,24,25)
InChIKeyBHSOONIUJVRVBM-UHFFFAOYSA-N
MW376.38 g/mol
LogP4.08
Rot. Bonds2

About 3,3,3-trifluoro-1-[3-(2-methyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[3-(2-methyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]propan-1-one (PubChem CID 66551531) has the molecular formula C19H19F3N4O and a molecular weight of 376.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[3-(2-methyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[3-(2-methyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]propan-1-one
PubChem CID66551531
Molecular FormulaC19H19F3N4O
Molecular Weight376.38 g/mol
Exact Mass376.15
IUPAC Name3,3,3-trifluoro-1-[3-(2-methyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]propan-1-one
SMILESCc1cc2c(ncc3nccc(C4CCCN(C(=O)CC(F)(F)F)C4)c32)[nH]1
InChIInChI=1S/C19H19F3N4O/c1-11-7-14-17-13(4-5-23-15(17)9-24-18(14)25-11)12-3-2-6-26(10-12)16(27)8-19(20,21)22/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,24,25)
InChIKeyBHSOONIUJVRVBM-UHFFFAOYSA-N
XLogP4.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[3-(2-methyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[3-(2-methyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]propan-1-one (CID 66551531) is 3,3,3-trifluoro-1-[3-(2-methyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[3-(2-methyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[3-(2-methyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]propan-1-one is Cc1cc2c(ncc3nccc(C4CCCN(C(=O)CC(F)(F)F)C4)c32)[nH]1.
What is the InChIKey of 3,3,3-trifluoro-1-[3-(2-methyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]propan-1-one?
The InChIKey is BHSOONIUJVRVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O/c1-11-7-14-17-13(4-5-23-15(17)9-24-18(14)25-11)12-3-2-6-26(10-12)16(27)8-19(20,21)22/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,24,25).
What are the key properties of 3,3,3-trifluoro-1-[3-(2-methyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[3-(2-methyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]propan-1-one has a molecular weight of 376.38 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[3-(2-methyl-3H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 66551531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).