3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide

C32H32FN5O3 — CID 89266155

About 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide

3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide (PubChem CID 89266155) has the molecular formula C32H32FN5O3 and a molecular weight of 553.64 g/mol. Its IUPAC name is 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide
• PubChem CID: 89266155
• Molecular Formula: C32H32FN5O3
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.25
• IUPAC Name: 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide
• SMILES: C=C(Nc1ccc(-c2cccc(C(=O)NC)c2C)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O)[C@H](C)NC
• InChI: InChI=1S/C32H32FN5O3/c1-19-26(7-6-8-27(19)31(40)35-5)29-14-13-28(37-21(3)20(2)34-4)32(41)38(29)18-22-15-24(17-36-16-22)30(39)23-9-11-25(33)12-10-23/h6-17,20,34,37H,3,18H2,1-2,4-5H3,(H,35,40)/t20-/m0/s1
• InChIKey: MFROYJCMJJHBKP-FQEVSTJZSA-N
• XLogP: 4.53
• TPSA: 105.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide?

The IUPAC name of 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide (CID 89266155) is 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide.

What is the SMILES notation for 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide?

The canonical SMILES for 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide is C=C(Nc1ccc(-c2cccc(C(=O)NC)c2C)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O)[C@H](C)NC.

What is the InChIKey of 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide?

The InChIKey is MFROYJCMJJHBKP-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H32FN5O3/c1-19-26(7-6-8-27(19)31(40)35-5)29-14-13-28(37-21(3)20(2)34-4)32(41)38(29)18-22-15-24(17-36-16-22)30(39)23-9-11-25(33)12-10-23/h6-17,20,34,37H,3,18H2,1-2,4-5H3,(H,35,40)/t20-/m0/s1.

What are the key properties of 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide?

3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide has a molecular weight of 553.64 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-5-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-6-oxo-2-pyridinyl]-N,2-dimethylbenzamide is sourced from PubChem (CID 89266155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).