1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-N-piperidin-3-yl-5-(trifluoromethyl)indazole-3-carboxamide

C27H28F3N5O2S — CID 74222758

IUPAC1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-N-piperidin-3-yl-5-(trifluoromethyl)indazole-3-carboxamide
SMILESCOc1cccc(-c2nc(-n3nc(C(=O)NC4CCCNC4)c4cc(C(F)(F)F)ccc43)sc2C(C)C)c1
InChIInChI=1S/C27H28F3N5O2S/c1-15(2)24-22(16-6-4-8-19(12-16)37-3)33-26(38-24)35-21-10-9-17(27(28,29)30)13-20(21)23(34-35)25(36)32-18-7-5-11-31-14-18/h4,6,8-10,12-13,15,18,31H,5,7,11,14H2,1-3H3,(H,32,36)
InChIKeyJFQCFUXCWYQCDZ-UHFFFAOYSA-N
MW543.62 g/mol
LogP5.78
Rot. Bonds6

About 1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-N-piperidin-3-yl-5-(trifluoromethyl)indazole-3-carboxamide

1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-N-piperidin-3-yl-5-(trifluoromethyl)indazole-3-carboxamide (PubChem CID 74222758) has the molecular formula C27H28F3N5O2S and a molecular weight of 543.62 g/mol. Its IUPAC name is 1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-N-piperidin-3-yl-5-(trifluoromethyl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-N-piperidin-3-yl-5-(trifluoromethyl)indazole-3-carboxamide
PubChem CID74222758
Molecular FormulaC27H28F3N5O2S
Molecular Weight543.62 g/mol
Exact Mass543.19
IUPAC Name1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-N-piperidin-3-yl-5-(trifluoromethyl)indazole-3-carboxamide
SMILESCOc1cccc(-c2nc(-n3nc(C(=O)NC4CCCNC4)c4cc(C(F)(F)F)ccc43)sc2C(C)C)c1
InChIInChI=1S/C27H28F3N5O2S/c1-15(2)24-22(16-6-4-8-19(12-16)37-3)33-26(38-24)35-21-10-9-17(27(28,29)30)13-20(21)23(34-35)25(36)32-18-7-5-11-31-14-18/h4,6,8-10,12-13,15,18,31H,5,7,11,14H2,1-3H3,(H,32,36)
InChIKeyJFQCFUXCWYQCDZ-UHFFFAOYSA-N
XLogP5.78
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-N-piperidin-3-yl-5-(trifluoromethyl)indazole-3-carboxamide?
The IUPAC name of 1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-N-piperidin-3-yl-5-(trifluoromethyl)indazole-3-carboxamide (CID 74222758) is 1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-N-piperidin-3-yl-5-(trifluoromethyl)indazole-3-carboxamide.
What is the SMILES notation for 1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-N-piperidin-3-yl-5-(trifluoromethyl)indazole-3-carboxamide?
The canonical SMILES for 1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-N-piperidin-3-yl-5-(trifluoromethyl)indazole-3-carboxamide is COc1cccc(-c2nc(-n3nc(C(=O)NC4CCCNC4)c4cc(C(F)(F)F)ccc43)sc2C(C)C)c1.
What is the InChIKey of 1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-N-piperidin-3-yl-5-(trifluoromethyl)indazole-3-carboxamide?
The InChIKey is JFQCFUXCWYQCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2S/c1-15(2)24-22(16-6-4-8-19(12-16)37-3)33-26(38-24)35-21-10-9-17(27(28,29)30)13-20(21)23(34-35)25(36)32-18-7-5-11-31-14-18/h4,6,8-10,12-13,15,18,31H,5,7,11,14H2,1-3H3,(H,32,36).
What are the key properties of 1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-N-piperidin-3-yl-5-(trifluoromethyl)indazole-3-carboxamide?
1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-N-piperidin-3-yl-5-(trifluoromethyl)indazole-3-carboxamide has a molecular weight of 543.62 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]-N-piperidin-3-yl-5-(trifluoromethyl)indazole-3-carboxamide is sourced from PubChem (CID 74222758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).