N-[4-[(3S)-1-(2-isocyano-3-methylbut-2-enoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

C23H25N5O2 — CID 159592920

About N-[4-[(3S)-1-(2-isocyano-3-methylbut-2-enoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[(3S)-1-(2-isocyano-3-methylbut-2-enoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 159592920) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[4-[(3S)-1-(2-isocyano-3-methylbut-2-enoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[(3S)-1-(2-isocyano-3-methylbut-2-enoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
• PubChem CID: 159592920
• Molecular Formula: C23H25N5O2
• Molecular Weight: 403.49 g/mol
• Exact Mass: 403.20
• IUPAC Name: N-[4-[(3S)-1-(2-isocyano-3-methylbut-2-enoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
• SMILES: [C-]#[N+]C(C(=O)N1CC=C(c2cc(NC(=O)C3CC3)nc3[nH]ccc23)[C@H](C)C1)=C(C)C
• InChI: InChI=1S/C23H25N5O2/c1-13(2)20(24-4)23(30)28-10-8-16(14(3)12-28)18-11-19(27-22(29)15-5-6-15)26-21-17(18)7-9-25-21/h7-9,11,14-15H,5-6,10,12H2,1-3H3,(H2,25,26,27,29)/t14-/m1/s1
• InChIKey: MKLUSQSROFEBMX-CQSZACIVSA-N
• XLogP: 3.99
• TPSA: 82.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.49
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-1-(2-isocyano-3-methylbut-2-enoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[(3S)-1-(2-isocyano-3-methylbut-2-enoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 159592920) is N-[4-[(3S)-1-(2-isocyano-3-methylbut-2-enoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[(3S)-1-(2-isocyano-3-methylbut-2-enoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[(3S)-1-(2-isocyano-3-methylbut-2-enoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is [C-]#[N+]C(C(=O)N1CC=C(c2cc(NC(=O)C3CC3)nc3[nH]ccc23)[C@H](C)C1)=C(C)C.

What is the InChIKey of N-[4-[(3S)-1-(2-isocyano-3-methylbut-2-enoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?

The InChIKey is MKLUSQSROFEBMX-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-13(2)20(24-4)23(30)28-10-8-16(14(3)12-28)18-11-19(27-22(29)15-5-6-15)26-21-17(18)7-9-25-21/h7-9,11,14-15H,5-6,10,12H2,1-3H3,(H2,25,26,27,29)/t14-/m1/s1.

What are the key properties of N-[4-[(3S)-1-(2-isocyano-3-methylbut-2-enoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?

N-[4-[(3S)-1-(2-isocyano-3-methylbut-2-enoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 403.49 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S)-1-(2-isocyano-3-methylbut-2-enoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 159592920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).