CID 146269013

C17H16F3N6OS- — CID 146269013

IUPAC—
SMILESCC/N=[S-](=O)/c1cc(C2CC2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C17H16F3N6OS/c1-3-22-28(27)12-6-10(9-4-5-9)8-21-14(12)16-23-11-7-13(17(18,19)20)24-25-15(11)26(16)2/h6-9H,3-5H2,1-2H3/q-1
InChIKeyBHILKCMEEKBAHU-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.85
Rot. Bonds4

About CID 146269013

CID 146269013 (PubChem CID 146269013) has the molecular formula C17H16F3N6OS- and a molecular weight of 409.42 g/mol.

Molecular Properties

Compound NameCID 146269013
PubChem CID146269013
Molecular FormulaC17H16F3N6OS-
Molecular Weight409.42 g/mol
Exact Mass409.11
IUPAC Name—
SMILESCC/N=[S-](=O)/c1cc(C2CC2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C
InChIInChI=1S/C17H16F3N6OS/c1-3-22-28(27)12-6-10(9-4-5-9)8-21-14(12)16-23-11-7-13(17(18,19)20)24-25-15(11)26(16)2/h6-9H,3-5H2,1-2H3/q-1
InChIKeyBHILKCMEEKBAHU-UHFFFAOYSA-N
XLogP3.85
TPSA85.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze CID 146269013 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 146268991
CID 146268991
[5-cyclopropyl-2-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
CID 168736520
6-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine
CID 167506554
cyclopropyl-[[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]imino]-methyl-oxo-λ6-sulfane
CID 146208627
6-[3-ethylsulfonyl-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 121290916
2-(5-cyclobutyl-3-ethylsulfinyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 145101036
4-ethylsulfonyl-3-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-7-(trifluoromethyl)isoquinoline
CID 154691003
6-(5-cyclopropyl-3-ethylsulfanylthiophen-2-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine
CID 134411008
6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine
CID 170041348
6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine
CID 167506602
N-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]-3,3,3-trifluoro-N-methylpropanamide
CID 155577375
lithium;chlorozinc(1+);6-(5-ethylsulfonyl-1-methyl-2H-imidazol-2-id-4-yl)-7-methyl-3-(trifluoromethyl)imidazo[4,5-c]pyridazine;chloride
CID 175822614

Frequently Asked Questions

What is the IUPAC name of CID 146269013?
The IUPAC name of CID 146269013 (CID 146269013) is not available.
What is the SMILES notation for CID 146269013?
The canonical SMILES for CID 146269013 is CC/N=[S-](=O)/c1cc(C2CC2)cnc1-c1nc2cc(C(F)(F)F)nnc2n1C.
What is the InChIKey of CID 146269013?
The InChIKey is BHILKCMEEKBAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N6OS/c1-3-22-28(27)12-6-10(9-4-5-9)8-21-14(12)16-23-11-7-13(17(18,19)20)24-25-15(11)26(16)2/h6-9H,3-5H2,1-2H3/q-1.
What are the key properties of CID 146269013?
CID 146269013 has a molecular weight of 409.42 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146269013 is sourced from PubChem (CID 146269013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).