2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[(3R)-3-methylmorpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide

C28H32N6O3 — CID 90461518

IUPAC2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[(3R)-3-methylmorpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc1N1CCOC[C@H]1C
InChIInChI=1S/C28H32N6O3/c1-6-37-27-24(34-11-12-36-16-19(34)3)15-23(32-33-27)22-14-21(8-7-18(22)2)31-26(35)20-9-10-30-25(13-20)28(4,5)17-29/h7-10,13-15,19H,6,11-12,16H2,1-5H3,(H,31,35)/t19-/m1/s1
InChIKeyJXLJQOYOBGFKKR-LJQANCHMSA-N
MW500.60 g/mol
LogP4.52
Rot. Bonds7

About 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[(3R)-3-methylmorpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[(3R)-3-methylmorpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 90461518) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[(3R)-3-methylmorpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[(3R)-3-methylmorpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID90461518
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[(3R)-3-methylmorpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc1N1CCOC[C@H]1C
InChIInChI=1S/C28H32N6O3/c1-6-37-27-24(34-11-12-36-16-19(34)3)15-23(32-33-27)22-14-21(8-7-18(22)2)31-26(35)20-9-10-30-25(13-20)28(4,5)17-29/h7-10,13-15,19H,6,11-12,16H2,1-5H3,(H,31,35)/t19-/m1/s1
InChIKeyJXLJQOYOBGFKKR-LJQANCHMSA-N
XLogP4.52
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[(3R)-3-methylmorpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[(3R)-3-methylmorpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide (CID 90461518) is 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[(3R)-3-methylmorpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[(3R)-3-methylmorpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[(3R)-3-methylmorpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide is CCOc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc1N1CCOC[C@H]1C.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[(3R)-3-methylmorpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is JXLJQOYOBGFKKR-LJQANCHMSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-6-37-27-24(34-11-12-36-16-19(34)3)15-23(32-33-27)22-14-21(8-7-18(22)2)31-26(35)20-9-10-30-25(13-20)28(4,5)17-29/h7-10,13-15,19H,6,11-12,16H2,1-5H3,(H,31,35)/t19-/m1/s1.
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[(3R)-3-methylmorpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[(3R)-3-methylmorpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-[(3R)-3-methylmorpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90461518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).