4-chloro-2-methyl-5-[6-[3-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one

C16H15ClF3N5O — CID 172905060

IUPAC4-chloro-2-methyl-5-[6-[3-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one
SMILESCn1ncc(N2CC3CC(C2)N3c2ncccc2C(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C16H15ClF3N5O/c1-23-15(26)13(17)12(6-22-23)24-7-9-5-10(8-24)25(9)14-11(16(18,19)20)3-2-4-21-14/h2-4,6,9-10H,5,7-8H2,1H3
InChIKeyULNVZTNSILHYGU-UHFFFAOYSA-N
MW385.78 g/mol
LogP2.32
Rot. Bonds2

About 4-chloro-2-methyl-5-[6-[3-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one

4-chloro-2-methyl-5-[6-[3-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one (PubChem CID 172905060) has the molecular formula C16H15ClF3N5O and a molecular weight of 385.78 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-[6-[3-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-methyl-5-[6-[3-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one
PubChem CID172905060
Molecular FormulaC16H15ClF3N5O
Molecular Weight385.78 g/mol
Exact Mass385.09
IUPAC Name4-chloro-2-methyl-5-[6-[3-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one
SMILESCn1ncc(N2CC3CC(C2)N3c2ncccc2C(F)(F)F)c(Cl)c1=O
InChIInChI=1S/C16H15ClF3N5O/c1-23-15(26)13(17)12(6-22-23)24-7-9-5-10(8-24)25(9)14-11(16(18,19)20)3-2-4-21-14/h2-4,6,9-10H,5,7-8H2,1H3
InChIKeyULNVZTNSILHYGU-UHFFFAOYSA-N
XLogP2.32
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.78
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one
CID 175651645
4-chloro-2-methyl-5-(6-pyrido[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one
CID 172905550
5-[6-(2-tert-butylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one
CID 172904879
4-chloro-2-methyl-5-(6-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one
CID 172905260
5-[6-(1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one
CID 172905570
4-chloro-5-[6-(4-ethoxy-1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one
CID 172905326
4-chloro-5-[6-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one
CID 172905838
3-[[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]benzonitrile
CID 172905002
N-(4-bromophenyl)-2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 172905251
4-chloro-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 17088020
2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(4-ethylphenyl)acetamide
CID 172905222
4-chloro-2-methyl-5-[(3S)-3-methylpiperidin-1-yl]pyridazin-3-one
CID 33286693

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-[6-[3-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-methyl-5-[6-[3-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one (CID 172905060) is 4-chloro-2-methyl-5-[6-[3-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-methyl-5-[6-[3-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-methyl-5-[6-[3-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one is Cn1ncc(N2CC3CC(C2)N3c2ncccc2C(F)(F)F)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-methyl-5-[6-[3-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one?
The InChIKey is ULNVZTNSILHYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N5O/c1-23-15(26)13(17)12(6-22-23)24-7-9-5-10(8-24)25(9)14-11(16(18,19)20)3-2-4-21-14/h2-4,6,9-10H,5,7-8H2,1H3.
What are the key properties of 4-chloro-2-methyl-5-[6-[3-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one?
4-chloro-2-methyl-5-[6-[3-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one has a molecular weight of 385.78 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-[6-[3-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one is sourced from PubChem (CID 172905060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).