N-pyridazin-3-yl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxamide

C24H23F3N6O3 — CID 53311845

IUPACN-pyridazin-3-yl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxamide
SMILESO=C(Nc1cccnn1)N1CCN(C2CCOc3ccc(Oc4ccc(C(F)(F)F)cn4)cc32)CC1
InChIInChI=1S/C24H23F3N6O3/c25-24(26,27)16-3-6-22(28-15-16)36-17-4-5-20-18(14-17)19(7-13-35-20)32-9-11-33(12-10-32)23(34)30-21-2-1-8-29-31-21/h1-6,8,14-15,19H,7,9-13H2,(H,30,31,34)
InChIKeyUECLGUWPTGAROQ-UHFFFAOYSA-N
MW500.48 g/mol
LogP4.36
Rot. Bonds4

About N-pyridazin-3-yl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxamide

N-pyridazin-3-yl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxamide (PubChem CID 53311845) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is N-pyridazin-3-yl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-pyridazin-3-yl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxamide
PubChem CID53311845
Molecular FormulaC24H23F3N6O3
Molecular Weight500.48 g/mol
Exact Mass500.18
IUPAC NameN-pyridazin-3-yl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxamide
SMILESO=C(Nc1cccnn1)N1CCN(C2CCOc3ccc(Oc4ccc(C(F)(F)F)cn4)cc32)CC1
InChIInChI=1S/C24H23F3N6O3/c25-24(26,27)16-3-6-22(28-15-16)36-17-4-5-20-18(14-17)19(7-13-35-20)32-9-11-33(12-10-32)23(34)30-21-2-1-8-29-31-21/h1-6,8,14-15,19H,7,9-13H2,(H,30,31,34)
InChIKeyUECLGUWPTGAROQ-UHFFFAOYSA-N
XLogP4.36
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-pyridazin-3-yl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-pyridazin-3-yl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxamide (CID 53311845) is N-pyridazin-3-yl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-pyridazin-3-yl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-pyridazin-3-yl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxamide is O=C(Nc1cccnn1)N1CCN(C2CCOc3ccc(Oc4ccc(C(F)(F)F)cn4)cc32)CC1.
What is the InChIKey of N-pyridazin-3-yl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxamide?
The InChIKey is UECLGUWPTGAROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c25-24(26,27)16-3-6-22(28-15-16)36-17-4-5-20-18(14-17)19(7-13-35-20)32-9-11-33(12-10-32)23(34)30-21-2-1-8-29-31-21/h1-6,8,14-15,19H,7,9-13H2,(H,30,31,34).
What are the key properties of N-pyridazin-3-yl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxamide?
N-pyridazin-3-yl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxamide has a molecular weight of 500.48 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridazin-3-yl-4-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 53311845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).