(3R)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-phenylpyrrolidin-3-ol

C24H19F3N4O2 — CID 171104141

IUPAC(3R)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-phenylpyrrolidin-3-ol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N2CC[C@@](O)(c3ccccc3)C2)c2ncccc12
InChIInChI=1S/C24H19F3N4O2/c25-24(26,27)16-8-9-17(19(32)13-16)20-18-7-4-11-28-21(18)22(30-29-20)31-12-10-23(33,14-31)15-5-2-1-3-6-15/h1-9,11,13,32-33H,10,12,14H2/t23-/m0/s1
InChIKeyGBWBTMXTUIVHOJ-QHCPKHFHSA-N
MW452.44 g/mol
LogP4.51
Rot. Bonds3

About (3R)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-phenylpyrrolidin-3-ol

(3R)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-phenylpyrrolidin-3-ol (PubChem CID 171104141) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is (3R)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-phenylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-phenylpyrrolidin-3-ol
PubChem CID171104141
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name(3R)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-phenylpyrrolidin-3-ol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N2CC[C@@](O)(c3ccccc3)C2)c2ncccc12
InChIInChI=1S/C24H19F3N4O2/c25-24(26,27)16-8-9-17(19(32)13-16)20-18-7-4-11-28-21(18)22(30-29-20)31-12-10-23(33,14-31)15-5-2-1-3-6-15/h1-9,11,13,32-33H,10,12,14H2/t23-/m0/s1
InChIKeyGBWBTMXTUIVHOJ-QHCPKHFHSA-N
XLogP4.51
TPSA82.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-phenylpyrrolidin-3-ol?
The IUPAC name of (3R)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-phenylpyrrolidin-3-ol (CID 171104141) is (3R)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-phenylpyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-phenylpyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-phenylpyrrolidin-3-ol is Oc1cc(C(F)(F)F)ccc1-c1nnc(N2CC[C@@](O)(c3ccccc3)C2)c2ncccc12.
What is the InChIKey of (3R)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-phenylpyrrolidin-3-ol?
The InChIKey is GBWBTMXTUIVHOJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c25-24(26,27)16-8-9-17(19(32)13-16)20-18-7-4-11-28-21(18)22(30-29-20)31-12-10-23(33,14-31)15-5-2-1-3-6-15/h1-9,11,13,32-33H,10,12,14H2/t23-/m0/s1.
What are the key properties of (3R)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-phenylpyrrolidin-3-ol?
(3R)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-phenylpyrrolidin-3-ol has a molecular weight of 452.44 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-phenylpyrrolidin-3-ol is sourced from PubChem (CID 171104141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).