2-[1-[[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol

C19H21F3N4O2 — CID 167138174

IUPAC2-[1-[[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCNC2)c2c1COCC2
InChIInChI=1S/C19H21F3N4O2/c20-19(21,22)11-3-4-14(16(27)8-11)17-15-10-28-7-5-13(15)18(26-25-17)24-12-2-1-6-23-9-12/h3-4,8,12,23,27H,1-2,5-7,9-10H2,(H,24,26)/t12-/m1/s1
InChIKeyTWJPZAIISHNAJE-GFCCVEGCSA-N
MW394.40 g/mol
LogP3.10
Rot. Bonds3

About 2-[1-[[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol

2-[1-[[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol (PubChem CID 167138174) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 2-[1-[[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[1-[[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
PubChem CID167138174
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name2-[1-[[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCNC2)c2c1COCC2
InChIInChI=1S/C19H21F3N4O2/c20-19(21,22)11-3-4-14(16(27)8-11)17-15-10-28-7-5-13(15)18(26-25-17)24-12-2-1-6-23-9-12/h3-4,8,12,23,27H,1-2,5-7,9-10H2,(H,24,26)/t12-/m1/s1
InChIKeyTWJPZAIISHNAJE-GFCCVEGCSA-N
XLogP3.10
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[1-[[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol (CID 167138174) is 2-[1-[[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[1-[[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[1-[[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCNC2)c2c1COCC2.
What is the InChIKey of 2-[1-[[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The InChIKey is TWJPZAIISHNAJE-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c20-19(21,22)11-3-4-14(16(27)8-11)17-15-10-28-7-5-13(15)18(26-25-17)24-12-2-1-6-23-9-12/h3-4,8,12,23,27H,1-2,5-7,9-10H2,(H,24,26)/t12-/m1/s1.
What are the key properties of 2-[1-[[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
2-[1-[[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol has a molecular weight of 394.40 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(3R)-piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 167138174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).