2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol

C19H18F3N5O — CID 171852513

IUPAC2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(NC[C@@H]2CCCN2)c2cnccc12
InChIInChI=1S/C19H18F3N5O/c20-19(21,22)11-3-4-14(16(28)8-11)17-13-5-7-23-10-15(13)18(27-26-17)25-9-12-2-1-6-24-12/h3-5,7-8,10,12,24,28H,1-2,6,9H2,(H,25,27)/t12-/m0/s1
InChIKeyNXGFMPUMAUOYCV-LBPRGKRZSA-N
MW389.38 g/mol
LogP3.58
Rot. Bonds4

About 2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol

2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 171852513) has the molecular formula C19H18F3N5O and a molecular weight of 389.38 g/mol. Its IUPAC name is 2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID171852513
Molecular FormulaC19H18F3N5O
Molecular Weight389.38 g/mol
Exact Mass389.15
IUPAC Name2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(NC[C@@H]2CCCN2)c2cnccc12
InChIInChI=1S/C19H18F3N5O/c20-19(21,22)11-3-4-14(16(28)8-11)17-13-5-7-23-10-15(13)18(27-26-17)25-9-12-2-1-6-24-12/h3-5,7-8,10,12,24,28H,1-2,6,9H2,(H,25,27)/t12-/m0/s1
InChIKeyNXGFMPUMAUOYCV-LBPRGKRZSA-N
XLogP3.58
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2-hydroxycyclohexyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 177308731
5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one
CID 171830893
(1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol
CID 174307424
(2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol
CID 166456146
2-[4-[[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171553788
2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852478
2-[4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171830897
5-[[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]methyl]-5-methylpyrrolidin-2-one
CID 171830863
2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852412
2-[4-[(1-methylpyrazol-4-yl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852785
3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]benzene-1,2-diol
CID 171830817
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (CID 171852513) is 2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1-c1nnc(NC[C@@H]2CCCN2)c2cnccc12.
What is the InChIKey of 2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is NXGFMPUMAUOYCV-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18F3N5O/c20-19(21,22)11-3-4-14(16(28)8-11)17-13-5-7-23-10-15(13)18(27-26-17)25-9-12-2-1-6-24-12/h3-5,7-8,10,12,24,28H,1-2,6,9H2,(H,25,27)/t12-/m0/s1.
What are the key properties of 2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 389.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-pyrrolidin-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171852513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).