N-(2,2,2-trifluoroethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide

C24H23F6N5OS — CID 146785538

IUPACN-(2,2,2-trifluoroethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
InChIInChI=1S/C24H23F6N5OS/c25-23(26,27)10-17-7-18-19(32-13-33-21(18)37-17)35-6-5-22(12-35)8-16(9-22)34-15-3-1-14(2-4-15)20(36)31-11-24(28,29)30/h1-4,7,13,16,34H,5-6,8-12H2,(H,31,36)
InChIKeyRUUAQCOTZPNETB-UHFFFAOYSA-N
MW543.54 g/mol
LogP5.56
Rot. Bonds6

About N-(2,2,2-trifluoroethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide

N-(2,2,2-trifluoroethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide (PubChem CID 146785538) has the molecular formula C24H23F6N5OS and a molecular weight of 543.54 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
PubChem CID146785538
Molecular FormulaC24H23F6N5OS
Molecular Weight543.54 g/mol
Exact Mass543.15
IUPAC NameN-(2,2,2-trifluoroethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
InChIInChI=1S/C24H23F6N5OS/c25-23(26,27)10-17-7-18-19(32-13-33-21(18)37-17)35-6-5-22(12-35)8-16(9-22)34-15-3-1-14(2-4-15)20(36)31-11-24(28,29)30/h1-4,7,13,16,34H,5-6,8-12H2,(H,31,36)
InChIKeyRUUAQCOTZPNETB-UHFFFAOYSA-N
XLogP5.56
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.54
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2,2,2-trifluoroethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trifluoroethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide?
The IUPAC name of N-(2,2,2-trifluoroethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide (CID 146785538) is N-(2,2,2-trifluoroethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide is O=C(NCC(F)(F)F)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.
What is the InChIKey of N-(2,2,2-trifluoroethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide?
The InChIKey is RUUAQCOTZPNETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N5OS/c25-23(26,27)10-17-7-18-19(32-13-33-21(18)37-17)35-6-5-22(12-35)8-16(9-22)34-15-3-1-14(2-4-15)20(36)31-11-24(28,29)30/h1-4,7,13,16,34H,5-6,8-12H2,(H,31,36).
What are the key properties of N-(2,2,2-trifluoroethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide?
N-(2,2,2-trifluoroethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide has a molecular weight of 543.54 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide is sourced from PubChem (CID 146785538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).