(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-3-pyridinyl]phenyl]butanamide

C30H36N6O3 — CID 164533260

About (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-3-pyridinyl]phenyl]butanamide

(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-3-pyridinyl]phenyl]butanamide (PubChem CID 164533260) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-3-pyridinyl]phenyl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-3-pyridinyl]phenyl]butanamide
• PubChem CID: 164533260
• Molecular Formula: C30H36N6O3
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.28
• IUPAC Name: (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-3-pyridinyl]phenyl]butanamide
• SMILES: CC(C)[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)nc2)c1
• InChI: InChI=1S/C30H36N6O3/c1-20(2)29(30(38)33-27-18-25(34-35-27)21-8-9-21)23-6-3-5-22(17-23)24-10-11-26(31-19-24)32-28(37)7-4-12-36-13-15-39-16-14-36/h3-7,10-11,17-21,29H,8-9,12-16H2,1-2H3,(H,31,32,37)(H2,33,34,35,38)/b7-4+/t29-/m0/s1
• InChIKey: CVAXNGIXLUILFO-KPGJNUASSA-N
• XLogP: 4.55
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-3-pyridinyl]phenyl]butanamide?

The IUPAC name of (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-3-pyridinyl]phenyl]butanamide (CID 164533260) is (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-3-pyridinyl]phenyl]butanamide.

What is the SMILES notation for (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-3-pyridinyl]phenyl]butanamide?

The canonical SMILES for (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-3-pyridinyl]phenyl]butanamide is CC(C)[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)nc2)c1.

What is the InChIKey of (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-3-pyridinyl]phenyl]butanamide?

The InChIKey is CVAXNGIXLUILFO-KPGJNUASSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-20(2)29(30(38)33-27-18-25(34-35-27)21-8-9-21)23-6-3-5-22(17-23)24-10-11-26(31-19-24)32-28(37)7-4-12-36-13-15-39-16-14-36/h3-7,10-11,17-21,29H,8-9,12-16H2,1-2H3,(H,31,32,37)(H2,33,34,35,38)/b7-4+/t29-/m0/s1.

What are the key properties of (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-3-pyridinyl]phenyl]butanamide?

(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-3-pyridinyl]phenyl]butanamide has a molecular weight of 528.66 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-methyl-2-[3-[6-[[(E)-4-morpholin-4-ylbut-2-enoyl]amino]-3-pyridinyl]phenyl]butanamide is sourced from PubChem (CID 164533260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).