N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(pyridin-4-ylcarbamoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

C35H30F2N10O2 — CID 118538771

IUPACN-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(pyridin-4-ylcarbamoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C4CC4)n3C3CCN(C(=O)Nc4ccncc4)CC3)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C35H30F2N10O2/c36-24-5-3-21(4-6-24)31-32(27-7-8-30-41-29(20-46(30)44-27)42-34(48)23-9-16-39-28(37)19-23)47(33(43-31)22-1-2-22)26-12-17-45(18-13-26)35(49)40-25-10-14-38-15-11-25/h3-11,14-16,19-20,22,26H,1-2,12-13,17-18H2,(H,42,48)(H,38,40,49)
InChIKeyWXDWZRNMVLRUBX-UHFFFAOYSA-N
MW660.69 g/mol
LogP6.33
Rot. Bonds7

About N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(pyridin-4-ylcarbamoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(pyridin-4-ylcarbamoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 118538771) has the molecular formula C35H30F2N10O2 and a molecular weight of 660.69 g/mol. Its IUPAC name is N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(pyridin-4-ylcarbamoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(pyridin-4-ylcarbamoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
PubChem CID118538771
Molecular FormulaC35H30F2N10O2
Molecular Weight660.69 g/mol
Exact Mass660.25
IUPAC NameN-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(pyridin-4-ylcarbamoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
SMILESO=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C4CC4)n3C3CCN(C(=O)Nc4ccncc4)CC3)ccc2n1)c1ccnc(F)c1
InChIInChI=1S/C35H30F2N10O2/c36-24-5-3-21(4-6-24)31-32(27-7-8-30-41-29(20-46(30)44-27)42-34(48)23-9-16-39-28(37)19-23)47(33(43-31)22-1-2-22)26-12-17-45(18-13-26)35(49)40-25-10-14-38-15-11-25/h3-11,14-16,19-20,22,26H,1-2,12-13,17-18H2,(H,42,48)(H,38,40,49)
InChIKeyWXDWZRNMVLRUBX-UHFFFAOYSA-N
XLogP6.33
TPSA135.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.69
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(pyridin-4-ylcarbamoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?
The IUPAC name of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(pyridin-4-ylcarbamoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (CID 118538771) is N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(pyridin-4-ylcarbamoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(pyridin-4-ylcarbamoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(pyridin-4-ylcarbamoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nc(C4CC4)n3C3CCN(C(=O)Nc4ccncc4)CC3)ccc2n1)c1ccnc(F)c1.
What is the InChIKey of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(pyridin-4-ylcarbamoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?
The InChIKey is WXDWZRNMVLRUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F2N10O2/c36-24-5-3-21(4-6-24)31-32(27-7-8-30-41-29(20-46(30)44-27)42-34(48)23-9-16-39-28(37)19-23)47(33(43-31)22-1-2-22)26-12-17-45(18-13-26)35(49)40-25-10-14-38-15-11-25/h3-11,14-16,19-20,22,26H,1-2,12-13,17-18H2,(H,42,48)(H,38,40,49).
What are the key properties of N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(pyridin-4-ylcarbamoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?
N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(pyridin-4-ylcarbamoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 660.69 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-cyclopropyl-5-(4-fluorophenyl)-3-[1-(pyridin-4-ylcarbamoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 118538771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).