methyl N-[4-[(Z)-4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-fluorophenyl]-1,4-diiminobut-2-en-2-yl]-2-pyridinyl]carbamate

C27H24FN7O3 — CID 170104490

About methyl N-[4-[(Z)-4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-fluorophenyl]-1,4-diiminobut-2-en-2-yl]-2-pyridinyl]carbamate

methyl N-[4-[(Z)-4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-fluorophenyl]-1,4-diiminobut-2-en-2-yl]-2-pyridinyl]carbamate (PubChem CID 170104490) has the molecular formula C27H24FN7O3 and a molecular weight of 513.53 g/mol. Its IUPAC name is methyl N-[4-[(Z)-4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-fluorophenyl]-1,4-diiminobut-2-en-2-yl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[(Z)-4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-fluorophenyl]-1,4-diiminobut-2-en-2-yl]-2-pyridinyl]carbamate
• PubChem CID: 170104490
• Molecular Formula: C27H24FN7O3
• Molecular Weight: 513.53 g/mol
• Exact Mass: 513.19
• IUPAC Name: methyl N-[4-[(Z)-4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-fluorophenyl]-1,4-diiminobut-2-en-2-yl]-2-pyridinyl]carbamate
• SMILES: [H]/N=C/C(=C\C(=N/[H])c1cc(NC(=O)c2ccnc(C(C)(C)C#N)c2)ccc1F)c1ccnc(NC(=O)OC)c1
• InChI: InChI=1S/C27H24FN7O3/c1-27(2,15-30)23-11-17(7-8-32-23)25(36)34-19-4-5-21(28)20(13-19)22(31)10-18(14-29)16-6-9-33-24(12-16)35-26(37)38-3/h4-14,29,31H,1-3H3,(H,34,36)(H,33,35,37)/b18-10+,29-14+,31-22+
• InChIKey: QYHFDYFZHGAYTC-VYMIDNAHSA-N
• XLogP: 4.95
• TPSA: 164.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.53
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(Z)-4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-fluorophenyl]-1,4-diiminobut-2-en-2-yl]-2-pyridinyl]carbamate?

The IUPAC name of methyl N-[4-[(Z)-4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-fluorophenyl]-1,4-diiminobut-2-en-2-yl]-2-pyridinyl]carbamate (CID 170104490) is methyl N-[4-[(Z)-4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-fluorophenyl]-1,4-diiminobut-2-en-2-yl]-2-pyridinyl]carbamate.

What is the SMILES notation for methyl N-[4-[(Z)-4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-fluorophenyl]-1,4-diiminobut-2-en-2-yl]-2-pyridinyl]carbamate?

The canonical SMILES for methyl N-[4-[(Z)-4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-fluorophenyl]-1,4-diiminobut-2-en-2-yl]-2-pyridinyl]carbamate is [H]/N=C/C(=C\C(=N/[H])c1cc(NC(=O)c2ccnc(C(C)(C)C#N)c2)ccc1F)c1ccnc(NC(=O)OC)c1.

What is the InChIKey of methyl N-[4-[(Z)-4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-fluorophenyl]-1,4-diiminobut-2-en-2-yl]-2-pyridinyl]carbamate?

The InChIKey is QYHFDYFZHGAYTC-VYMIDNAHSA-N. The full InChI is InChI=1S/C27H24FN7O3/c1-27(2,15-30)23-11-17(7-8-32-23)25(36)34-19-4-5-21(28)20(13-19)22(31)10-18(14-29)16-6-9-33-24(12-16)35-26(37)38-3/h4-14,29,31H,1-3H3,(H,34,36)(H,33,35,37)/b18-10+,29-14+,31-22+.

What are the key properties of methyl N-[4-[(Z)-4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-fluorophenyl]-1,4-diiminobut-2-en-2-yl]-2-pyridinyl]carbamate?

methyl N-[4-[(Z)-4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-fluorophenyl]-1,4-diiminobut-2-en-2-yl]-2-pyridinyl]carbamate has a molecular weight of 513.53 g/mol, XLogP of 4.95, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[(Z)-4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-fluorophenyl]-1,4-diiminobut-2-en-2-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 170104490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).