N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-1,3-thiazolidine-3-carboxamide

C25H30FN9O2S — CID 68782179

IUPACN-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-1,3-thiazolidine-3-carboxamide
SMILESO=C(Nc1ccncc1F)c1cnc2c(NC3CC3)cc(NC3CCC(NC(=O)N4CCSC4)CC3)nn12
InChIInChI=1S/C25H30FN9O2S/c26-18-12-27-8-7-19(18)32-24(36)21-13-28-23-20(29-15-1-2-15)11-22(33-35(21)23)30-16-3-5-17(6-4-16)31-25(37)34-9-10-38-14-34/h7-8,11-13,15-17,29H,1-6,9-10,14H2,(H,30,33)(H,31,37)(H,27,32,36)
InChIKeyVFJPBFWNVZWSEP-UHFFFAOYSA-N
MW539.64 g/mol
LogP3.53
Rot. Bonds7

About N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-1,3-thiazolidine-3-carboxamide

N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-1,3-thiazolidine-3-carboxamide (PubChem CID 68782179) has the molecular formula C25H30FN9O2S and a molecular weight of 539.64 g/mol. Its IUPAC name is N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-1,3-thiazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-1,3-thiazolidine-3-carboxamide
PubChem CID68782179
Molecular FormulaC25H30FN9O2S
Molecular Weight539.64 g/mol
Exact Mass539.22
IUPAC NameN-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-1,3-thiazolidine-3-carboxamide
SMILESO=C(Nc1ccncc1F)c1cnc2c(NC3CC3)cc(NC3CCC(NC(=O)N4CCSC4)CC3)nn12
InChIInChI=1S/C25H30FN9O2S/c26-18-12-27-8-7-19(18)32-24(36)21-13-28-23-20(29-15-1-2-15)11-22(33-35(21)23)30-16-3-5-17(6-4-16)31-25(37)34-9-10-38-14-34/h7-8,11-13,15-17,29H,1-6,9-10,14H2,(H,30,33)(H,31,37)(H,27,32,36)
InChIKeyVFJPBFWNVZWSEP-UHFFFAOYSA-N
XLogP3.53
TPSA128.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-1,3-thiazolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-1,3-thiazolidine-3-carboxamide?
The IUPAC name of N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-1,3-thiazolidine-3-carboxamide (CID 68782179) is N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-1,3-thiazolidine-3-carboxamide.
What is the SMILES notation for N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-1,3-thiazolidine-3-carboxamide?
The canonical SMILES for N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-1,3-thiazolidine-3-carboxamide is O=C(Nc1ccncc1F)c1cnc2c(NC3CC3)cc(NC3CCC(NC(=O)N4CCSC4)CC3)nn12.
What is the InChIKey of N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-1,3-thiazolidine-3-carboxamide?
The InChIKey is VFJPBFWNVZWSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN9O2S/c26-18-12-27-8-7-19(18)32-24(36)21-13-28-23-20(29-15-1-2-15)11-22(33-35(21)23)30-16-3-5-17(6-4-16)31-25(37)34-9-10-38-14-34/h7-8,11-13,15-17,29H,1-6,9-10,14H2,(H,30,33)(H,31,37)(H,27,32,36).
What are the key properties of N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-1,3-thiazolidine-3-carboxamide?
N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-1,3-thiazolidine-3-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 3.53, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[8-(cyclopropylamino)-3-[(3-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-1,3-thiazolidine-3-carboxamide is sourced from PubChem (CID 68782179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).