N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide

C33H31FN10O2S — CID 90240410

IUPACN-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccnc2)sc1C(=O)Nc1cn2nc(-c3c(-c4ccc(F)cc4)nn(C)c3C3CCN(CC(N)=O)CC3)ccc2n1
InChIInChI=1S/C33H31FN10O2S/c1-19-31(47-33(37-19)22-4-3-13-36-16-22)32(46)39-26-18-44-27(38-26)10-9-24(40-44)28-29(20-5-7-23(34)8-6-20)41-42(2)30(28)21-11-14-43(15-12-21)17-25(35)45/h3-10,13,16,18,21H,11-12,14-15,17H2,1-2H3,(H2,35,45)(H,39,46)
InChIKeyJBEOWBKJDALCPG-UHFFFAOYSA-N
MW650.74 g/mol
LogP4.68
Rot. Bonds8

About N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide

N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide (PubChem CID 90240410) has the molecular formula C33H31FN10O2S and a molecular weight of 650.74 g/mol. Its IUPAC name is N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
PubChem CID90240410
Molecular FormulaC33H31FN10O2S
Molecular Weight650.74 g/mol
Exact Mass650.23
IUPAC NameN-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccnc2)sc1C(=O)Nc1cn2nc(-c3c(-c4ccc(F)cc4)nn(C)c3C3CCN(CC(N)=O)CC3)ccc2n1
InChIInChI=1S/C33H31FN10O2S/c1-19-31(47-33(37-19)22-4-3-13-36-16-22)32(46)39-26-18-44-27(38-26)10-9-24(40-44)28-29(20-5-7-23(34)8-6-20)41-42(2)30(28)21-11-14-43(15-12-21)17-25(35)45/h3-10,13,16,18,21H,11-12,14-15,17H2,1-2H3,(H2,35,45)(H,39,46)
InChIKeyJBEOWBKJDALCPG-UHFFFAOYSA-N
XLogP4.68
TPSA149.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide (CID 90240410) is N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide is Cc1nc(-c2cccnc2)sc1C(=O)Nc1cn2nc(-c3c(-c4ccc(F)cc4)nn(C)c3C3CCN(CC(N)=O)CC3)ccc2n1.
What is the InChIKey of N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?
The InChIKey is JBEOWBKJDALCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN10O2S/c1-19-31(47-33(37-19)22-4-3-13-36-16-22)32(46)39-26-18-44-27(38-26)10-9-24(40-44)28-29(20-5-7-23(34)8-6-20)41-42(2)30(28)21-11-14-43(15-12-21)17-25(35)45/h3-10,13,16,18,21H,11-12,14-15,17H2,1-2H3,(H2,35,45)(H,39,46).
What are the key properties of N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?
N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide has a molecular weight of 650.74 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90240410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).