N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

C25H33F3N4O2S — CID 169138813

IUPACN-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(CC2CC(NC(=O)c3cnn(CC(F)(F)F)c3)C2)[C@@H](C)C1
InChIInChI=1S/C25H33F3N4O2S/c1-3-20-10-21-22(35-20)4-7-34-24(21)5-6-31(16(2)11-24)13-17-8-19(9-17)30-23(33)18-12-29-32(14-18)15-25(26,27)28/h10,12,14,16-17,19H,3-9,11,13,15H2,1-2H3,(H,30,33)/t16-,17?,19?,24+/m0/s1
InChIKeyPBTXLMZLBGLANG-UQFDQIRFSA-N
MW510.63 g/mol
LogP4.53
Rot. Bonds6

About N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (PubChem CID 169138813) has the molecular formula C25H33F3N4O2S and a molecular weight of 510.63 g/mol. Its IUPAC name is N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
PubChem CID169138813
Molecular FormulaC25H33F3N4O2S
Molecular Weight510.63 g/mol
Exact Mass510.23
IUPAC NameN-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(CC2CC(NC(=O)c3cnn(CC(F)(F)F)c3)C2)[C@@H](C)C1
InChIInChI=1S/C25H33F3N4O2S/c1-3-20-10-21-22(35-20)4-7-34-24(21)5-6-31(16(2)11-24)13-17-8-19(9-17)30-23(33)18-12-29-32(14-18)15-25(26,27)28/h10,12,14,16-17,19H,3-9,11,13,15H2,1-2H3,(H,30,33)/t16-,17?,19?,24+/m0/s1
InChIKeyPBTXLMZLBGLANG-UQFDQIRFSA-N
XLogP4.53
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (CID 169138813) is N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is CCc1cc2c(s1)CCO[C@@]21CCN(CC2CC(NC(=O)c3cnn(CC(F)(F)F)c3)C2)[C@@H](C)C1.
What is the InChIKey of N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The InChIKey is PBTXLMZLBGLANG-UQFDQIRFSA-N. The full InChI is InChI=1S/C25H33F3N4O2S/c1-3-20-10-21-22(35-20)4-7-34-24(21)5-6-31(16(2)11-24)13-17-8-19(9-17)30-23(33)18-12-29-32(14-18)15-25(26,27)28/h10,12,14,16-17,19H,3-9,11,13,15H2,1-2H3,(H,30,33)/t16-,17?,19?,24+/m0/s1.
What are the key properties of N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide has a molecular weight of 510.63 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 169138813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).