4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C31H31F3N8O2 — CID 90162877

About 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90162877) has the molecular formula C31H31F3N8O2 and a molecular weight of 604.64 g/mol. Its IUPAC name is 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 90162877
• Molecular Formula: C31H31F3N8O2
• Molecular Weight: 604.64 g/mol
• Exact Mass: 604.25
• IUPAC Name: 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CN(C/C=C/C(=O)N1CC[C@@H](n2cc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1)C1CC1
• InChI: InChI=1S/C31H31F3N8O2/c1-40(22-8-9-22)13-2-3-26(43)41-14-11-23(16-41)42-17-24(27-28(35)37-18-38-29(27)42)19-4-6-20(7-5-19)30(44)39-25-15-21(10-12-36-25)31(32,33)34/h2-7,10,12,15,17-18,22-23H,8-9,11,13-14,16H2,1H3,(H2,35,37,38)(H,36,39,44)/b3-2+/t23-/m1/s1
• InChIKey: YKENQZDJNKHVCZ-SLOGNQAFSA-N
• XLogP: 4.77
• TPSA: 122.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.64
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90162877) is 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CN(C/C=C/C(=O)N1CC[C@@H](n2cc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1)C1CC1.

What is the InChIKey of 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is YKENQZDJNKHVCZ-SLOGNQAFSA-N. The full InChI is InChI=1S/C31H31F3N8O2/c1-40(22-8-9-22)13-2-3-26(43)41-14-11-23(16-41)42-17-24(27-28(35)37-18-38-29(27)42)19-4-6-20(7-5-19)30(44)39-25-15-21(10-12-36-25)31(32,33)34/h2-7,10,12,15,17-18,22-23H,8-9,11,13-14,16H2,1H3,(H2,35,37,38)(H,36,39,44)/b3-2+/t23-/m1/s1.

What are the key properties of 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 604.64 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90162877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).