(E)-4-[(2S,4S)-2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-[5-[3-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]but-2-enamide

C29H30FN7O2 — CID 155065184

About (E)-4-[(2S,4S)-2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-[5-[3-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]but-2-enamide

(E)-4-[(2S,4S)-2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-[5-[3-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]but-2-enamide (PubChem CID 155065184) has the molecular formula C29H30FN7O2 and a molecular weight of 527.60 g/mol. Its IUPAC name is (E)-4-[(2S,4S)-2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-[5-[3-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[(2S,4S)-2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-[5-[3-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]but-2-enamide
• PubChem CID: 155065184
• Molecular Formula: C29H30FN7O2
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.24
• IUPAC Name: (E)-4-[(2S,4S)-2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-[5-[3-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]but-2-enamide
• SMILES: N#CC[C@H]1C[C@H](F)CN1C/C=C/C(=O)Nc1ccc(-c2cccc(CC(=O)Nc3cc(C4CC4)[nH]n3)c2)cn1
• InChI: InChI=1S/C29H30FN7O2/c30-23-15-24(10-11-31)37(18-23)12-2-5-28(38)33-26-9-8-22(17-32-26)21-4-1-3-19(13-21)14-29(39)34-27-16-25(35-36-27)20-6-7-20/h1-5,8-9,13,16-17,20,23-24H,6-7,10,12,14-15,18H2,(H,32,33,38)(H2,34,35,36,39)/b5-2+/t23-,24-/m0/s1
• InChIKey: DWCFXECMQBQDQM-GCGXDPAUSA-N
• XLogP: 4.35
• TPSA: 126.80 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	527.60
LogP ≤ 5	4.35
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 (E)-4-[(2S,4S)-2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-[5-[3-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]but-2-enamide?

The IUPAC name of (E)-4-[(2S,4S)-2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-[5-[3-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]but-2-enamide (CID 155065184) is (E)-4-[(2S,4S)-2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-[5-[3-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]but-2-enamide.

What is the SMILES notation for (E)-4-[(2S,4S)-2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-[5-[3-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]but-2-enamide?

The canonical SMILES for (E)-4-[(2S,4S)-2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-[5-[3-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]but-2-enamide is N#CC[C@H]1C[C@H](F)CN1C/C=C/C(=O)Nc1ccc(-c2cccc(CC(=O)Nc3cc(C4CC4)[nH]n3)c2)cn1.

What is the InChIKey of (E)-4-[(2S,4S)-2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-[5-[3-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]but-2-enamide?

The InChIKey is DWCFXECMQBQDQM-GCGXDPAUSA-N. The full InChI is InChI=1S/C29H30FN7O2/c30-23-15-24(10-11-31)37(18-23)12-2-5-28(38)33-26-9-8-22(17-32-26)21-4-1-3-19(13-21)14-29(39)34-27-16-25(35-36-27)20-6-7-20/h1-5,8-9,13,16-17,20,23-24H,6-7,10,12,14-15,18H2,(H,32,33,38)(H2,34,35,36,39)/b5-2+/t23-,24-/m0/s1.

What are the key properties of (E)-4-[(2S,4S)-2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-[5-[3-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]but-2-enamide?

(E)-4-[(2S,4S)-2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-[5-[3-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]but-2-enamide has a molecular weight of 527.60 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[(2S,4S)-2-(cyanomethyl)-4-fluoropyrrolidin-1-yl]-N-[5-[3-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]-2-pyridinyl]but-2-enamide is sourced from PubChem (CID 155065184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).