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

C27H28F3N5O4 — CID 90461405

IUPACN-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1
InChIInChI=1S/C27H28F3N5O4/c1-17-2-3-19(32-25(36)23-14-18(4-7-31-23)27(28,29)30)15-21(17)22-16-24(35-8-12-38-13-9-35)26(34-33-22)39-20-5-10-37-11-6-20/h2-4,7,14-16,20H,5-6,8-13H2,1H3,(H,32,36)
InChIKeyNRNGEHBPDHSOOR-UHFFFAOYSA-N
MW543.55 g/mol
LogP4.51
Rot. Bonds6

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

N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 90461405) has the molecular formula C27H28F3N5O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID90461405
Molecular FormulaC27H28F3N5O4
Molecular Weight543.55 g/mol
Exact Mass543.21
IUPAC NameN-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1
InChIInChI=1S/C27H28F3N5O4/c1-17-2-3-19(32-25(36)23-14-18(4-7-31-23)27(28,29)30)15-21(17)22-16-24(35-8-12-38-13-9-35)26(34-33-22)39-20-5-10-37-11-6-20/h2-4,7,14-16,20H,5-6,8-13H2,1H3,(H,32,36)
InChIKeyNRNGEHBPDHSOOR-UHFFFAOYSA-N
XLogP4.51
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 90461405) is N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1.
What is the InChIKey of N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is NRNGEHBPDHSOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4/c1-17-2-3-19(32-25(36)23-14-18(4-7-31-23)27(28,29)30)15-21(17)22-16-24(35-8-12-38-13-9-35)26(34-33-22)39-20-5-10-37-11-6-20/h2-4,7,14-16,20H,5-6,8-13H2,1H3,(H,32,36).
What are the key properties of N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 90461405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).