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

C35H31FN10O2S — CID 118537225

IUPACN-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-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(Cc4ccon4)CC3)ccc2n1
InChIInChI=1S/C35H31FN10O2S/c1-21-33(49-35(38-21)24-4-3-14-37-18-24)34(47)40-28-20-46-29(39-28)10-9-27(41-46)30-31(22-5-7-25(36)8-6-22)42-44(2)32(30)23-11-15-45(16-12-23)19-26-13-17-48-43-26/h3-10,13-14,17-18,20,23H,11-12,15-16,19H2,1-2H3,(H,40,47)
InChIKeyUAVCNSFNYOMUCL-UHFFFAOYSA-N
MW674.77 g/mol
LogP6.38
Rot. Bonds8

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

N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide (PubChem CID 118537225) has the molecular formula C35H31FN10O2S and a molecular weight of 674.77 g/mol. Its IUPAC name is N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-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-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
PubChem CID118537225
Molecular FormulaC35H31FN10O2S
Molecular Weight674.77 g/mol
Exact Mass674.23
IUPAC NameN-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-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(Cc4ccon4)CC3)ccc2n1
InChIInChI=1S/C35H31FN10O2S/c1-21-33(49-35(38-21)24-4-3-14-37-18-24)34(47)40-28-20-46-29(39-28)10-9-27(41-46)30-31(22-5-7-25(36)8-6-22)42-44(2)32(30)23-11-15-45(16-12-23)19-26-13-17-48-43-26/h3-10,13-14,17-18,20,23H,11-12,15-16,19H2,1-2H3,(H,40,47)
InChIKeyUAVCNSFNYOMUCL-UHFFFAOYSA-N
XLogP6.38
TPSA132.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.77
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-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-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide (CID 118537225) is N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-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-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-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-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-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(Cc4ccon4)CC3)ccc2n1.
What is the InChIKey of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?
The InChIKey is UAVCNSFNYOMUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN10O2S/c1-21-33(49-35(38-21)24-4-3-14-37-18-24)34(47)40-28-20-46-29(39-28)10-9-27(41-46)30-31(22-5-7-25(36)8-6-22)42-44(2)32(30)23-11-15-45(16-12-23)19-26-13-17-48-43-26/h3-10,13-14,17-18,20,23H,11-12,15-16,19H2,1-2H3,(H,40,47).
What are the key properties of N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?
N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-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 674.77 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-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 118537225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).