N-[(1-methylpyrrolidin-3-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C27H36F3N7O2 — CID 58809883

About N-[(1-methylpyrrolidin-3-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[(1-methylpyrrolidin-3-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58809883) has the molecular formula C27H36F3N7O2 and a molecular weight of 547.63 g/mol. Its IUPAC name is N-[(1-methylpyrrolidin-3-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(1-methylpyrrolidin-3-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 58809883
• Molecular Formula: C27H36F3N7O2
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.29
• IUPAC Name: N-[(1-methylpyrrolidin-3-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: CC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)NCC3CCN(C)C3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C27H36F3N7O2/c1-16(2)33-25(39)20-5-4-6-22(20)35-23-21(27(28,29)30)14-32-26(36-23)34-19-9-7-18(8-10-19)24(38)31-13-17-11-12-37(3)15-17/h7-10,14,16-17,20,22H,4-6,11-13,15H2,1-3H3,(H,31,38)(H,33,39)(H2,32,34,35,36)/t17?,20-,22+/m0/s1
• InChIKey: VGXGPXILVYKDIX-LNMRYCPJSA-N
• XLogP: 4.03
• TPSA: 111.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrolidin-3-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N-[(1-methylpyrrolidin-3-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58809883) is N-[(1-methylpyrrolidin-3-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N-[(1-methylpyrrolidin-3-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N-[(1-methylpyrrolidin-3-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Nc2ccc(C(=O)NCC3CCN(C)C3)cc2)ncc1C(F)(F)F.

What is the InChIKey of N-[(1-methylpyrrolidin-3-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is VGXGPXILVYKDIX-LNMRYCPJSA-N. The full InChI is InChI=1S/C27H36F3N7O2/c1-16(2)33-25(39)20-5-4-6-22(20)35-23-21(27(28,29)30)14-32-26(36-23)34-19-9-7-18(8-10-19)24(38)31-13-17-11-12-37(3)15-17/h7-10,14,16-17,20,22H,4-6,11-13,15H2,1-3H3,(H,31,38)(H,33,39)(H2,32,34,35,36)/t17?,20-,22+/m0/s1.

What are the key properties of N-[(1-methylpyrrolidin-3-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

N-[(1-methylpyrrolidin-3-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 547.63 g/mol, XLogP of 4.03, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-methylpyrrolidin-3-yl)methyl]-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58809883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).