[2-[4-[[(3R)-azepan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate

C21H20F3N5O2 — CID 171852265

IUPAC[2-[4-[[(3R)-azepan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate
SMILESO=COc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCCNC2)c2cnccc12
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)13-4-5-16(18(9-13)31-12-30)19-15-6-8-26-11-17(15)20(29-28-19)27-14-3-1-2-7-25-10-14/h4-6,8-9,11-12,14,25H,1-3,7,10H2,(H,27,29)/t14-/m1/s1
InChIKeyAPIMOLKOOUMISA-CQSZACIVSA-N
MW431.42 g/mol
LogP3.80
Rot. Bonds5

About [2-[4-[[(3R)-azepan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate

[2-[4-[[(3R)-azepan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate (PubChem CID 171852265) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is [2-[4-[[(3R)-azepan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate.

Molecular Properties

Compound Name[2-[4-[[(3R)-azepan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate
PubChem CID171852265
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name[2-[4-[[(3R)-azepan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate
SMILESO=COc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCCNC2)c2cnccc12
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)13-4-5-16(18(9-13)31-12-30)19-15-6-8-26-11-17(15)20(29-28-19)27-14-3-1-2-7-25-10-14/h4-6,8-9,11-12,14,25H,1-3,7,10H2,(H,27,29)/t14-/m1/s1
InChIKeyAPIMOLKOOUMISA-CQSZACIVSA-N
XLogP3.80
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(3R)-azepan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate?
The IUPAC name of [2-[4-[[(3R)-azepan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate (CID 171852265) is [2-[4-[[(3R)-azepan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate.
What is the SMILES notation for [2-[4-[[(3R)-azepan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate?
The canonical SMILES for [2-[4-[[(3R)-azepan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate is O=COc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCCNC2)c2cnccc12.
What is the InChIKey of [2-[4-[[(3R)-azepan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate?
The InChIKey is APIMOLKOOUMISA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c22-21(23,24)13-4-5-16(18(9-13)31-12-30)19-15-6-8-26-11-17(15)20(29-28-19)27-14-3-1-2-7-25-10-14/h4-6,8-9,11-12,14,25H,1-3,7,10H2,(H,27,29)/t14-/m1/s1.
What are the key properties of [2-[4-[[(3R)-azepan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate?
[2-[4-[[(3R)-azepan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate has a molecular weight of 431.42 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[(3R)-azepan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenyl] formate is sourced from PubChem (CID 171852265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).