N-[4-[4-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

C28H31FN6O2 — CID 138561501

About N-[4-[4-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[4-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138561501) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is N-[4-[4-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
• PubChem CID: 138561501
• Molecular Formula: C28H31FN6O2
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.25
• IUPAC Name: N-[4-[4-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
• SMILES: O=C(Nc1cc(C2=CCC(NC3CCN(C(=O)c4ccnc(F)c4)CC3)CC2)c2cc[nH]c2n1)C1CC1
• InChI: InChI=1S/C28H31FN6O2/c29-24-15-19(7-11-30-24)28(37)35-13-9-21(10-14-35)32-20-5-3-17(4-6-20)23-16-25(34-27(36)18-1-2-18)33-26-22(23)8-12-31-26/h3,7-8,11-12,15-16,18,20-21,32H,1-2,4-6,9-10,13-14H2,(H2,31,33,34,36)
• InChIKey: MHYVYBXLKJBCCU-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[4-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138561501) is N-[4-[4-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[4-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[4-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is O=C(Nc1cc(C2=CCC(NC3CCN(C(=O)c4ccnc(F)c4)CC3)CC2)c2cc[nH]c2n1)C1CC1.

What is the InChIKey of N-[4-[4-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?

The InChIKey is MHYVYBXLKJBCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2/c29-24-15-19(7-11-30-24)28(37)35-13-9-21(10-14-35)32-20-5-3-17(4-6-20)23-16-25(34-27(36)18-1-2-18)33-26-22(23)8-12-31-26/h3,7-8,11-12,15-16,18,20-21,32H,1-2,4-6,9-10,13-14H2,(H2,31,33,34,36).

What are the key properties of N-[4-[4-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?

N-[4-[4-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 502.59 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138561501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).