4-amino-N-[1,1-dicyclopropyl-3-[[1-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrazol-4-yl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide

C26H34FN7O3 — CID 174073139

About 4-amino-N-[1,1-dicyclopropyl-3-[[1-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrazol-4-yl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide

4-amino-N-[1,1-dicyclopropyl-3-[[1-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrazol-4-yl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide (PubChem CID 174073139) has the molecular formula C26H34FN7O3 and a molecular weight of 511.60 g/mol. Its IUPAC name is 4-amino-N-[1,1-dicyclopropyl-3-[[1-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrazol-4-yl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide.

Molecular Properties

• Compound Name: 4-amino-N-[1,1-dicyclopropyl-3-[[1-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrazol-4-yl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide
• PubChem CID: 174073139
• Molecular Formula: C26H34FN7O3
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.27
• IUPAC Name: 4-amino-N-[1,1-dicyclopropyl-3-[[1-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrazol-4-yl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide
• SMILES: COc1ncc(F)cc1Cn1cc(NC(=O)C(NC(=O)/C(C=CN)=N/C(C)C)C(C2CC2)C2CC2)cn1
• InChI: InChI=1S/C26H34FN7O3/c1-15(2)31-21(8-9-28)24(35)33-23(22(16-4-5-16)17-6-7-17)25(36)32-20-12-30-34(14-20)13-18-10-19(27)11-29-26(18)37-3/h8-12,14-17,22-23H,4-7,13,28H2,1-3H3,(H,32,36)(H,33,35)/b9-8?,31-21+
• InChIKey: RDZUKRXOMYLGFH-XKPKBXJDSA-N
• XLogP: 2.66
• TPSA: 136.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
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 4-amino-N-[1,1-dicyclopropyl-3-[[1-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrazol-4-yl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide?

The IUPAC name of 4-amino-N-[1,1-dicyclopropyl-3-[[1-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrazol-4-yl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide (CID 174073139) is 4-amino-N-[1,1-dicyclopropyl-3-[[1-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrazol-4-yl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide.

What is the SMILES notation for 4-amino-N-[1,1-dicyclopropyl-3-[[1-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrazol-4-yl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide?

The canonical SMILES for 4-amino-N-[1,1-dicyclopropyl-3-[[1-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrazol-4-yl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide is COc1ncc(F)cc1Cn1cc(NC(=O)C(NC(=O)/C(C=CN)=N/C(C)C)C(C2CC2)C2CC2)cn1.

What is the InChIKey of 4-amino-N-[1,1-dicyclopropyl-3-[[1-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrazol-4-yl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide?

The InChIKey is RDZUKRXOMYLGFH-XKPKBXJDSA-N. The full InChI is InChI=1S/C26H34FN7O3/c1-15(2)31-21(8-9-28)24(35)33-23(22(16-4-5-16)17-6-7-17)25(36)32-20-12-30-34(14-20)13-18-10-19(27)11-29-26(18)37-3/h8-12,14-17,22-23H,4-7,13,28H2,1-3H3,(H,32,36)(H,33,35)/b9-8?,31-21+.

What are the key properties of 4-amino-N-[1,1-dicyclopropyl-3-[[1-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrazol-4-yl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide?

4-amino-N-[1,1-dicyclopropyl-3-[[1-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrazol-4-yl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide has a molecular weight of 511.60 g/mol, XLogP of 2.66, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[1,1-dicyclopropyl-3-[[1-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]pyrazol-4-yl]amino]-3-oxopropan-2-yl]-2-propan-2-yliminobut-3-enamide is sourced from PubChem (CID 174073139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).