2-[4-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol

C19H17F3N4O2 — CID 166456035

IUPAC2-[4-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@H]2CC[C@@H](O)C2)c2cnccc12
InChIInChI=1S/C19H17F3N4O2/c20-19(21,22)10-1-4-14(16(28)7-10)17-13-5-6-23-9-15(13)18(26-25-17)24-11-2-3-12(27)8-11/h1,4-7,9,11-12,27-28H,2-3,8H2,(H,24,26)/t11-,12+/m0/s1
InChIKeyALTBKUXHUHAWIE-NWDGAFQWSA-N
MW390.37 g/mol
LogP3.74
Rot. Bonds3

About 2-[4-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol

2-[4-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 166456035) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 2-[4-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID166456035
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name2-[4-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@H]2CC[C@@H](O)C2)c2cnccc12
InChIInChI=1S/C19H17F3N4O2/c20-19(21,22)10-1-4-14(16(28)7-10)17-13-5-6-23-9-15(13)18(26-25-17)24-11-2-3-12(27)8-11/h1,4-7,9,11-12,27-28H,2-3,8H2,(H,24,26)/t11-,12+/m0/s1
InChIKeyALTBKUXHUHAWIE-NWDGAFQWSA-N
XLogP3.74
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (CID 166456035) is 2-[4-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@H]2CC[C@@H](O)C2)c2cnccc12.
What is the InChIKey of 2-[4-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is ALTBKUXHUHAWIE-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c20-19(21,22)10-1-4-14(16(28)7-10)17-13-5-6-23-9-15(13)18(26-25-17)24-11-2-3-12(27)8-11/h1,4-7,9,11-12,27-28H,2-3,8H2,(H,24,26)/t11-,12+/m0/s1.
What are the key properties of 2-[4-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 390.37 g/mol, XLogP of 3.74, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S,3R)-3-hydroxycyclopentyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 166456035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).