[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid

C30H33FN8O4 — CID 68757849

IUPAC[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid
SMILESCOc1ccc(CN(c2cc(NC3CCC(NC(=O)O)CC3)nn3c(C(=O)Nc4ccncc4F)cnc23)C2CC2)cc1
InChIInChI=1S/C30H33FN8O4/c1-43-22-10-2-18(3-11-22)17-38(21-8-9-21)25-14-27(34-19-4-6-20(7-5-19)35-30(41)42)37-39-26(16-33-28(25)39)29(40)36-24-12-13-32-15-23(24)31/h2-3,10-16,19-21,35H,4-9,17H2,1H3,(H,34,37)(H,41,42)(H,32,36,40)
InChIKeyNHVGJUNXTLDJCQ-UHFFFAOYSA-N
MW588.64 g/mol
LogP4.68
Rot. Bonds10

About [4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid

[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid (PubChem CID 68757849) has the molecular formula C30H33FN8O4 and a molecular weight of 588.64 g/mol. Its IUPAC name is [4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid
PubChem CID68757849
Molecular FormulaC30H33FN8O4
Molecular Weight588.64 g/mol
Exact Mass588.26
IUPAC Name[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid
SMILESCOc1ccc(CN(c2cc(NC3CCC(NC(=O)O)CC3)nn3c(C(=O)Nc4ccncc4F)cnc23)C2CC2)cc1
InChIInChI=1S/C30H33FN8O4/c1-43-22-10-2-18(3-11-22)17-38(21-8-9-21)25-14-27(34-19-4-6-20(7-5-19)35-30(41)42)37-39-26(16-33-28(25)39)29(40)36-24-12-13-32-15-23(24)31/h2-3,10-16,19-21,35H,4-9,17H2,1H3,(H,34,37)(H,41,42)(H,32,36,40)
InChIKeyNHVGJUNXTLDJCQ-UHFFFAOYSA-N
XLogP4.68
TPSA146.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.64
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Analyze [4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid (CID 68757849) is [4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid is COc1ccc(CN(c2cc(NC3CCC(NC(=O)O)CC3)nn3c(C(=O)Nc4ccncc4F)cnc23)C2CC2)cc1.
What is the InChIKey of [4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is NHVGJUNXTLDJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O4/c1-43-22-10-2-18(3-11-22)17-38(21-8-9-21)25-14-27(34-19-4-6-20(7-5-19)35-30(41)42)37-39-26(16-33-28(25)39)29(40)36-24-12-13-32-15-23(24)31/h2-3,10-16,19-21,35H,4-9,17H2,1H3,(H,34,37)(H,41,42)(H,32,36,40).
What are the key properties of [4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid?
[4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 588.64 g/mol, XLogP of 4.68, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 68757849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).