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

C34H33F3N9OPS — CID 126607558

IUPAC4-methyl-N-[6-[1-methyl-3-(4-phosphanylphenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccnc2)sc1C(=O)Nc1cn2nc(-c3c(-c4ccc(P)cc4)nn(C)c3C3CCN(CCC(F)(F)F)CC3)ccc2n1
InChIInChI=1S/C34H33F3N9OPS/c1-20-31(49-33(39-20)23-4-3-14-38-18-23)32(47)41-26-19-46-27(40-26)10-9-25(42-46)28-29(21-5-7-24(48)8-6-21)43-44(2)30(28)22-11-15-45(16-12-22)17-13-34(35,36)37/h3-10,14,18-19,22H,11-13,15-17,48H2,1-2H3,(H,41,47)
InChIKeySEDCKCPIMRYOEZ-UHFFFAOYSA-N
MW703.74 g/mol
LogP6.51
Rot. Bonds8

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

4-methyl-N-[6-[1-methyl-3-(4-phosphanylphenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide (PubChem CID 126607558) has the molecular formula C34H33F3N9OPS and a molecular weight of 703.74 g/mol. Its IUPAC name is 4-methyl-N-[6-[1-methyl-3-(4-phosphanylphenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[6-[1-methyl-3-(4-phosphanylphenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
PubChem CID126607558
Molecular FormulaC34H33F3N9OPS
Molecular Weight703.74 g/mol
Exact Mass703.22
IUPAC Name4-methyl-N-[6-[1-methyl-3-(4-phosphanylphenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccnc2)sc1C(=O)Nc1cn2nc(-c3c(-c4ccc(P)cc4)nn(C)c3C3CCN(CCC(F)(F)F)CC3)ccc2n1
InChIInChI=1S/C34H33F3N9OPS/c1-20-31(49-33(39-20)23-4-3-14-38-18-23)32(47)41-26-19-46-27(40-26)10-9-25(42-46)28-29(21-5-7-24(48)8-6-21)43-44(2)30(28)22-11-15-45(16-12-22)17-13-34(35,36)37/h3-10,14,18-19,22H,11-13,15-17,48H2,1-2H3,(H,41,47)
InChIKeySEDCKCPIMRYOEZ-UHFFFAOYSA-N
XLogP6.51
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.74
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[6-[1-methyl-3-(4-phosphanylphenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[6-[1-methyl-3-(4-phosphanylphenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide (CID 126607558) is 4-methyl-N-[6-[1-methyl-3-(4-phosphanylphenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[6-[1-methyl-3-(4-phosphanylphenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[6-[1-methyl-3-(4-phosphanylphenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide is Cc1nc(-c2cccnc2)sc1C(=O)Nc1cn2nc(-c3c(-c4ccc(P)cc4)nn(C)c3C3CCN(CCC(F)(F)F)CC3)ccc2n1.
What is the InChIKey of 4-methyl-N-[6-[1-methyl-3-(4-phosphanylphenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?
The InChIKey is SEDCKCPIMRYOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N9OPS/c1-20-31(49-33(39-20)23-4-3-14-38-18-23)32(47)41-26-19-46-27(40-26)10-9-25(42-46)28-29(21-5-7-24(48)8-6-21)43-44(2)30(28)22-11-15-45(16-12-22)17-13-34(35,36)37/h3-10,14,18-19,22H,11-13,15-17,48H2,1-2H3,(H,41,47).
What are the key properties of 4-methyl-N-[6-[1-methyl-3-(4-phosphanylphenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide?
4-methyl-N-[6-[1-methyl-3-(4-phosphanylphenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide has a molecular weight of 703.74 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[6-[1-methyl-3-(4-phosphanylphenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-pyridin-3-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126607558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).