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

C34H31F4N9OS — CID 118537166

IUPACN-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccncc2)sc1C(=O)Nc1cn2nc(-c3c(-c4ccc(F)cc4)nn(C)c3C3CCN(CCC(F)(F)F)CC3)ccc2n1
InChIInChI=1S/C34H31F4N9OS/c1-20-31(49-33(40-20)23-9-14-39-15-10-23)32(48)42-26-19-47-27(41-26)8-7-25(43-47)28-29(21-3-5-24(35)6-4-21)44-45(2)30(28)22-11-16-46(17-12-22)18-13-34(36,37)38/h3-10,14-15,19,22H,11-13,16-18H2,1-2H3,(H,42,48)
InChIKeyJOBMAYZABSQYRK-UHFFFAOYSA-N
MW689.74 g/mol
LogP7.15
Rot. Bonds8

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

N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide (PubChem CID 118537166) has the molecular formula C34H31F4N9OS and a molecular weight of 689.74 g/mol. Its IUPAC name is N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
PubChem CID118537166
Molecular FormulaC34H31F4N9OS
Molecular Weight689.74 g/mol
Exact Mass689.23
IUPAC NameN-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccncc2)sc1C(=O)Nc1cn2nc(-c3c(-c4ccc(F)cc4)nn(C)c3C3CCN(CCC(F)(F)F)CC3)ccc2n1
InChIInChI=1S/C34H31F4N9OS/c1-20-31(49-33(40-20)23-9-14-39-15-10-23)32(48)42-26-19-47-27(41-26)8-7-25(43-47)28-29(21-3-5-24(35)6-4-21)44-45(2)30(28)22-11-16-46(17-12-22)18-13-34(36,37)38/h3-10,14-15,19,22H,11-13,16-18H2,1-2H3,(H,42,48)
InChIKeyJOBMAYZABSQYRK-UHFFFAOYSA-N
XLogP7.15
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.74
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide (CID 118537166) is N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccncc2)sc1C(=O)Nc1cn2nc(-c3c(-c4ccc(F)cc4)nn(C)c3C3CCN(CCC(F)(F)F)CC3)ccc2n1.
What is the InChIKey of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide?
The InChIKey is JOBMAYZABSQYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F4N9OS/c1-20-31(49-33(40-20)23-9-14-39-15-10-23)32(48)42-26-19-47-27(41-26)8-7-25(43-47)28-29(21-3-5-24(35)6-4-21)44-45(2)30(28)22-11-16-46(17-12-22)18-13-34(36,37)38/h3-10,14-15,19,22H,11-13,16-18H2,1-2H3,(H,42,48).
What are the key properties of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide?
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide has a molecular weight of 689.74 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118537166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).