2-(azetidin-3-ylamino)-N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-1,3-thiazole-4-carboxamide

C22H25F3N8O3S — CID 118172810

IUPAC2-(azetidin-3-ylamino)-N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-1,3-thiazole-4-carboxamide
SMILESCN1CCN(C(=O)Cn2cc3cc(NC(=O)c4csc(NC5CNC5)n4)c(OC(F)(F)F)cc3n2)CC1
InChIInChI=1S/C22H25F3N8O3S/c1-31-2-4-32(5-3-31)19(34)11-33-10-13-6-16(18(7-15(13)30-33)36-22(23,24)25)28-20(35)17-12-37-21(29-17)27-14-8-26-9-14/h6-7,10,12,14,26H,2-5,8-9,11H2,1H3,(H,27,29)(H,28,35)
InChIKeyAOLCCXIDLBSLGO-UHFFFAOYSA-N
MW538.56 g/mol
LogP1.80
Rot. Bonds7

About 2-(azetidin-3-ylamino)-N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-1,3-thiazole-4-carboxamide

2-(azetidin-3-ylamino)-N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-1,3-thiazole-4-carboxamide (PubChem CID 118172810) has the molecular formula C22H25F3N8O3S and a molecular weight of 538.56 g/mol. Its IUPAC name is 2-(azetidin-3-ylamino)-N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(azetidin-3-ylamino)-N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-1,3-thiazole-4-carboxamide
PubChem CID118172810
Molecular FormulaC22H25F3N8O3S
Molecular Weight538.56 g/mol
Exact Mass538.17
IUPAC Name2-(azetidin-3-ylamino)-N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-1,3-thiazole-4-carboxamide
SMILESCN1CCN(C(=O)Cn2cc3cc(NC(=O)c4csc(NC5CNC5)n4)c(OC(F)(F)F)cc3n2)CC1
InChIInChI=1S/C22H25F3N8O3S/c1-31-2-4-32(5-3-31)19(34)11-33-10-13-6-16(18(7-15(13)30-33)36-22(23,24)25)28-20(35)17-12-37-21(29-17)27-14-8-26-9-14/h6-7,10,12,14,26H,2-5,8-9,11H2,1H3,(H,27,29)(H,28,35)
InChIKeyAOLCCXIDLBSLGO-UHFFFAOYSA-N
XLogP1.80
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylamino)-N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(azetidin-3-ylamino)-N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-1,3-thiazole-4-carboxamide (CID 118172810) is 2-(azetidin-3-ylamino)-N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(azetidin-3-ylamino)-N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(azetidin-3-ylamino)-N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-1,3-thiazole-4-carboxamide is CN1CCN(C(=O)Cn2cc3cc(NC(=O)c4csc(NC5CNC5)n4)c(OC(F)(F)F)cc3n2)CC1.
What is the InChIKey of 2-(azetidin-3-ylamino)-N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is AOLCCXIDLBSLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N8O3S/c1-31-2-4-32(5-3-31)19(34)11-33-10-13-6-16(18(7-15(13)30-33)36-22(23,24)25)28-20(35)17-12-37-21(29-17)27-14-8-26-9-14/h6-7,10,12,14,26H,2-5,8-9,11H2,1H3,(H,27,29)(H,28,35).
What are the key properties of 2-(azetidin-3-ylamino)-N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-1,3-thiazole-4-carboxamide?
2-(azetidin-3-ylamino)-N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 538.56 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylamino)-N-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118172810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).