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

C29H34FN5O4 — CID 90461485

IUPAC2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)F)c2)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1
InChIInChI=1S/C29H34FN5O4/c1-19-4-5-21(32-27(36)20-6-9-31-26(16-20)29(2,3)30)17-23(19)24-18-25(35-10-14-38-15-11-35)28(34-33-24)39-22-7-12-37-13-8-22/h4-6,9,16-18,22H,7-8,10-15H2,1-3H3,(H,32,36)
InChIKeyIBQHTAUNXNWAJI-UHFFFAOYSA-N
MW535.62 g/mol
LogP4.70
Rot. Bonds7

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

2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide (PubChem CID 90461485) has the molecular formula C29H34FN5O4 and a molecular weight of 535.62 g/mol. Its IUPAC name is 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide
PubChem CID90461485
Molecular FormulaC29H34FN5O4
Molecular Weight535.62 g/mol
Exact Mass535.26
IUPAC Name2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)F)c2)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1
InChIInChI=1S/C29H34FN5O4/c1-19-4-5-21(32-27(36)20-6-9-31-26(16-20)29(2,3)30)17-23(19)24-18-25(35-10-14-38-15-11-35)28(34-33-24)39-22-7-12-37-13-8-22/h4-6,9,16-18,22H,7-8,10-15H2,1-3H3,(H,32,36)
InChIKeyIBQHTAUNXNWAJI-UHFFFAOYSA-N
XLogP4.70
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide (CID 90461485) is 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(C)F)c2)cc1-c1cc(N2CCOCC2)c(OC2CCOCC2)nn1.
What is the InChIKey of 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide?
The InChIKey is IBQHTAUNXNWAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4/c1-19-4-5-21(32-27(36)20-6-9-31-26(16-20)29(2,3)30)17-23(19)24-18-25(35-10-14-38-15-11-35)28(34-33-24)39-22-7-12-37-13-8-22/h4-6,9,16-18,22H,7-8,10-15H2,1-3H3,(H,32,36).
What are the key properties of 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide?
2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide has a molecular weight of 535.62 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)pyridazin-3-yl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90461485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).