N-[3-[2-[(2R)-2-(acetamidomethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide

C29H32N6O3 — CID 86297475

About N-[3-[2-[(2R)-2-(acetamidomethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide

N-[3-[2-[(2R)-2-(acetamidomethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide (PubChem CID 86297475) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[3-[2-[(2R)-2-(acetamidomethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[(2R)-2-(acetamidomethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
• PubChem CID: 86297475
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: N-[3-[2-[(2R)-2-(acetamidomethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
• SMILES: CC(=O)NC[C@@H]1CN(c2cc(-c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)ccc3C)ccn2)CCO1
• InChI: InChI=1S/C29H32N6O3/c1-19-5-6-23(34-28(37)22-8-9-31-26(13-22)29(3,4)18-30)15-25(19)21-7-10-32-27(14-21)35-11-12-38-24(17-35)16-33-20(2)36/h5-10,13-15,24H,11-12,16-17H2,1-4H3,(H,33,36)(H,34,37)/t24-/m1/s1
• InChIKey: HFNOOFKUMLMGGI-XMMPIXPASA-N
• XLogP: 3.85
• TPSA: 120.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2R)-2-(acetamidomethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?

The IUPAC name of N-[3-[2-[(2R)-2-(acetamidomethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide (CID 86297475) is N-[3-[2-[(2R)-2-(acetamidomethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide.

What is the SMILES notation for N-[3-[2-[(2R)-2-(acetamidomethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?

The canonical SMILES for N-[3-[2-[(2R)-2-(acetamidomethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide is CC(=O)NC[C@@H]1CN(c2cc(-c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)ccc3C)ccn2)CCO1.

What is the InChIKey of N-[3-[2-[(2R)-2-(acetamidomethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?

The InChIKey is HFNOOFKUMLMGGI-XMMPIXPASA-N. The full InChI is InChI=1S/C29H32N6O3/c1-19-5-6-23(34-28(37)22-8-9-31-26(13-22)29(3,4)18-30)15-25(19)21-7-10-32-27(14-21)35-11-12-38-24(17-35)16-33-20(2)36/h5-10,13-15,24H,11-12,16-17H2,1-4H3,(H,33,36)(H,34,37)/t24-/m1/s1.

What are the key properties of N-[3-[2-[(2R)-2-(acetamidomethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?

N-[3-[2-[(2R)-2-(acetamidomethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(2R)-2-(acetamidomethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 86297475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).