N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C26H27F3N6O4 — CID 90461189

IUPACN-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1
InChIInChI=1S/C26H27F3N6O4/c1-16-20(13-18(15-31-16)32-24(36)22-12-17(2-5-30-22)26(27,28)29)21-14-23(35-6-10-38-11-7-35)25(34-33-21)39-19-3-8-37-9-4-19/h2,5,12-15,19H,3-4,6-11H2,1H3,(H,32,36)
InChIKeyJTEANFGHGBODHM-UHFFFAOYSA-N
MW544.53 g/mol
LogP3.91
Rot. Bonds6

About N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 90461189) has the molecular formula C26H27F3N6O4 and a molecular weight of 544.53 g/mol. Its IUPAC name is N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID90461189
Molecular FormulaC26H27F3N6O4
Molecular Weight544.53 g/mol
Exact Mass544.20
IUPAC NameN-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1
InChIInChI=1S/C26H27F3N6O4/c1-16-20(13-18(15-31-16)32-24(36)22-12-17(2-5-30-22)26(27,28)29)21-14-23(35-6-10-38-11-7-35)25(34-33-21)39-19-3-8-37-9-4-19/h2,5,12-15,19H,3-4,6-11H2,1H3,(H,32,36)
InChIKeyJTEANFGHGBODHM-UHFFFAOYSA-N
XLogP3.91
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 90461189) is N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ncc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1.
What is the InChIKey of N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is JTEANFGHGBODHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O4/c1-16-20(13-18(15-31-16)32-24(36)22-12-17(2-5-30-22)26(27,28)29)21-14-23(35-6-10-38-11-7-35)25(34-33-21)39-19-3-8-37-9-4-19/h2,5,12-15,19H,3-4,6-11H2,1H3,(H,32,36).
What are the key properties of N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 544.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 90461189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).