N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

C29H33F3N4O4S2 — CID 142419319

IUPACN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(C(C)c4ccc(C(F)(F)F)nc4)CC2)OC(C)C3)nc1
InChIInChI=1S/C29H33F3N4O4S2/c1-4-42(38,39)23-7-6-22(33-17-23)16-35-27(37)24-14-21-13-18(2)40-28(26(21)41-24)9-11-36(12-10-28)19(3)20-5-8-25(34-15-20)29(30,31)32/h5-8,14-15,17-19H,4,9-13,16H2,1-3H3,(H,35,37)
InChIKeyFXQXVSPIPWPIDP-UHFFFAOYSA-N
MW622.74 g/mol
LogP5.29
Rot. Bonds7

About N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 142419319) has the molecular formula C29H33F3N4O4S2 and a molecular weight of 622.74 g/mol. Its IUPAC name is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
PubChem CID142419319
Molecular FormulaC29H33F3N4O4S2
Molecular Weight622.74 g/mol
Exact Mass622.19
IUPAC NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(C(C)c4ccc(C(F)(F)F)nc4)CC2)OC(C)C3)nc1
InChIInChI=1S/C29H33F3N4O4S2/c1-4-42(38,39)23-7-6-22(33-17-23)16-35-27(37)24-14-21-13-18(2)40-28(26(21)41-24)9-11-36(12-10-28)19(3)20-5-8-25(34-15-20)29(30,31)32/h5-8,14-15,17-19H,4,9-13,16H2,1-3H3,(H,35,37)
InChIKeyFXQXVSPIPWPIDP-UHFFFAOYSA-N
XLogP5.29
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.74
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-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-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 142419319) is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.
What is the SMILES notation for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The canonical SMILES for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN(C(C)c4ccc(C(F)(F)F)nc4)CC2)OC(C)C3)nc1.
What is the InChIKey of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The InChIKey is FXQXVSPIPWPIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O4S2/c1-4-42(38,39)23-7-6-22(33-17-23)16-35-27(37)24-14-21-13-18(2)40-28(26(21)41-24)9-11-36(12-10-28)19(3)20-5-8-25(34-15-20)29(30,31)32/h5-8,14-15,17-19H,4,9-13,16H2,1-3H3,(H,35,37).
What are the key properties of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 622.74 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methyl-1'-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 142419319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).