3-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N,2-dimethylbenzamide

C35H37FN6O4 — CID 59510632

About 3-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N,2-dimethylbenzamide

3-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N,2-dimethylbenzamide (PubChem CID 59510632) has the molecular formula C35H37FN6O4 and a molecular weight of 624.72 g/mol. Its IUPAC name is 3-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N,2-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N,2-dimethylbenzamide
• PubChem CID: 59510632
• Molecular Formula: C35H37FN6O4
• Molecular Weight: 624.72 g/mol
• Exact Mass: 624.29
• IUPAC Name: 3-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N,2-dimethylbenzamide
• SMILES: CNC(=O)c1cccc(-c2ncc(NC(=O)[C@H](C)NC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(N3CCCC3)c2)c1C
• InChI: InChI=1S/C35H37FN6O4/c1-21-28(8-7-9-29(21)34(45)38-4)32-39-19-30(40-33(44)22(2)37-3)35(46)42(32)20-23-16-25(18-27(17-23)41-14-5-6-15-41)31(43)24-10-12-26(36)13-11-24/h7-13,16-19,22,37H,5-6,14-15,20H2,1-4H3,(H,38,45)(H,40,44)/t22-/m0/s1
• InChIKey: RUTUBBXAYOTHHK-QFIPXVFZSA-N
• XLogP: 4.14
• TPSA: 125.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N,2-dimethylbenzamide?

The IUPAC name of 3-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N,2-dimethylbenzamide (CID 59510632) is 3-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N,2-dimethylbenzamide.

What is the SMILES notation for 3-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N,2-dimethylbenzamide?

The canonical SMILES for 3-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N,2-dimethylbenzamide is CNC(=O)c1cccc(-c2ncc(NC(=O)[C@H](C)NC)c(=O)n2Cc2cc(C(=O)c3ccc(F)cc3)cc(N3CCCC3)c2)c1C.

What is the InChIKey of 3-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N,2-dimethylbenzamide?

The InChIKey is RUTUBBXAYOTHHK-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H37FN6O4/c1-21-28(8-7-9-29(21)34(45)38-4)32-39-19-30(40-33(44)22(2)37-3)35(46)42(32)20-23-16-25(18-27(17-23)41-14-5-6-15-41)31(43)24-10-12-26(36)13-11-24/h7-13,16-19,22,37H,5-6,14-15,20H2,1-4H3,(H,38,45)(H,40,44)/t22-/m0/s1.

What are the key properties of 3-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N,2-dimethylbenzamide?

3-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N,2-dimethylbenzamide has a molecular weight of 624.72 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N,2-dimethylbenzamide is sourced from PubChem (CID 59510632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).