N-[(3R)-1-[2-(difluoromethoxy)ethyl]piperidin-3-yl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;formic acid

C24H26F5N5O4 — CID 175849958

IUPACN-[(3R)-1-[2-(difluoromethoxy)ethyl]piperidin-3-yl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;formic acid
SMILESCOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(CCOC(F)F)C2)c2cnccc12.O=CO
InChIInChI=1S/C23H24F5N5O2.CH2O2/c1-34-19-11-14(23(26,27)28)4-5-17(19)20-16-6-7-29-12-18(16)21(32-31-20)30-15-3-2-8-33(13-15)9-10-35-22(24)25;2-1-3/h4-7,11-12,15,22H,2-3,8-10,13H2,1H3,(H,30,32);1H,(H,2,3)/t15-;/m1./s1
InChIKeyAKPIBSIBNMCTEW-XFULWGLBSA-N
MW543.49 g/mol
LogP4.54
Rot. Bonds8

About N-[(3R)-1-[2-(difluoromethoxy)ethyl]piperidin-3-yl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;formic acid

N-[(3R)-1-[2-(difluoromethoxy)ethyl]piperidin-3-yl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;formic acid (PubChem CID 175849958) has the molecular formula C24H26F5N5O4 and a molecular weight of 543.49 g/mol. Its IUPAC name is N-[(3R)-1-[2-(difluoromethoxy)ethyl]piperidin-3-yl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;formic acid.

Molecular Properties

Compound NameN-[(3R)-1-[2-(difluoromethoxy)ethyl]piperidin-3-yl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;formic acid
PubChem CID175849958
Molecular FormulaC24H26F5N5O4
Molecular Weight543.49 g/mol
Exact Mass543.19
IUPAC NameN-[(3R)-1-[2-(difluoromethoxy)ethyl]piperidin-3-yl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;formic acid
SMILESCOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(CCOC(F)F)C2)c2cnccc12.O=CO
InChIInChI=1S/C23H24F5N5O2.CH2O2/c1-34-19-11-14(23(26,27)28)4-5-17(19)20-16-6-7-29-12-18(16)21(32-31-20)30-15-3-2-8-33(13-15)9-10-35-22(24)25;2-1-3/h4-7,11-12,15,22H,2-3,8-10,13H2,1H3,(H,30,32);1H,(H,2,3)/t15-;/m1./s1
InChIKeyAKPIBSIBNMCTEW-XFULWGLBSA-N
XLogP4.54
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2-(difluoromethoxy)ethyl]piperidin-3-yl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;formic acid?
The IUPAC name of N-[(3R)-1-[2-(difluoromethoxy)ethyl]piperidin-3-yl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;formic acid (CID 175849958) is N-[(3R)-1-[2-(difluoromethoxy)ethyl]piperidin-3-yl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;formic acid.
What is the SMILES notation for N-[(3R)-1-[2-(difluoromethoxy)ethyl]piperidin-3-yl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;formic acid?
The canonical SMILES for N-[(3R)-1-[2-(difluoromethoxy)ethyl]piperidin-3-yl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;formic acid is COc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(CCOC(F)F)C2)c2cnccc12.O=CO.
What is the InChIKey of N-[(3R)-1-[2-(difluoromethoxy)ethyl]piperidin-3-yl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;formic acid?
The InChIKey is AKPIBSIBNMCTEW-XFULWGLBSA-N. The full InChI is InChI=1S/C23H24F5N5O2.CH2O2/c1-34-19-11-14(23(26,27)28)4-5-17(19)20-16-6-7-29-12-18(16)21(32-31-20)30-15-3-2-8-33(13-15)9-10-35-22(24)25;2-1-3/h4-7,11-12,15,22H,2-3,8-10,13H2,1H3,(H,30,32);1H,(H,2,3)/t15-;/m1./s1.
What are the key properties of N-[(3R)-1-[2-(difluoromethoxy)ethyl]piperidin-3-yl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;formic acid?
N-[(3R)-1-[2-(difluoromethoxy)ethyl]piperidin-3-yl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;formic acid has a molecular weight of 543.49 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[2-(difluoromethoxy)ethyl]piperidin-3-yl]-1-[2-methoxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-amine;formic acid is sourced from PubChem (CID 175849958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).