5-chloro-4-[1-[2-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one

C16H12ClF3N6O — CID 138471884

IUPAC5-chloro-4-[1-[2-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCc3c(ncn3-c3cccnc3C(F)(F)F)C2)c1Cl
InChIInChI=1S/C16H12ClF3N6O/c17-13-12(6-23-24-15(13)27)25-5-3-10-9(7-25)22-8-26(10)11-2-1-4-21-14(11)16(18,19)20/h1-2,4,6,8H,3,5,7H2,(H,24,27)
InChIKeyVPPNMJOVPXISLP-UHFFFAOYSA-N
MW396.76 g/mol
LogP2.59
Rot. Bonds2

About 5-chloro-4-[1-[2-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one

5-chloro-4-[1-[2-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one (PubChem CID 138471884) has the molecular formula C16H12ClF3N6O and a molecular weight of 396.76 g/mol. Its IUPAC name is 5-chloro-4-[1-[2-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[1-[2-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
PubChem CID138471884
Molecular FormulaC16H12ClF3N6O
Molecular Weight396.76 g/mol
Exact Mass396.07
IUPAC Name5-chloro-4-[1-[2-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCc3c(ncn3-c3cccnc3C(F)(F)F)C2)c1Cl
InChIInChI=1S/C16H12ClF3N6O/c17-13-12(6-23-24-15(13)27)25-5-3-10-9(7-25)22-8-26(10)11-2-1-4-21-14(11)16(18,19)20/h1-2,4,6,8H,3,5,7H2,(H,24,27)
InChIKeyVPPNMJOVPXISLP-UHFFFAOYSA-N
XLogP2.59
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.76
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[1-[2-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[1-[2-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one (CID 138471884) is 5-chloro-4-[1-[2-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[1-[2-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[1-[2-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCc3c(ncn3-c3cccnc3C(F)(F)F)C2)c1Cl.
What is the InChIKey of 5-chloro-4-[1-[2-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one?
The InChIKey is VPPNMJOVPXISLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N6O/c17-13-12(6-23-24-15(13)27)25-5-3-10-9(7-25)22-8-26(10)11-2-1-4-21-14(11)16(18,19)20/h1-2,4,6,8H,3,5,7H2,(H,24,27).
What are the key properties of 5-chloro-4-[1-[2-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one?
5-chloro-4-[1-[2-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one has a molecular weight of 396.76 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[1-[2-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138471884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).