1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N,N-dimethylmethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid

C29H34ClF3N4O7S — CID 159499649

IUPAC1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N,N-dimethylmethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCc1nn(-c2c(F)cccc2CN(C)C)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C25H28ClF3N4OS.C4H6O6/c1-16-18(14-33(30-16)22-17(12-31(2)3)5-4-6-20(22)27)13-32-9-7-24(8-10-32)23-19(11-21(26)35-23)25(28,29)15-34-24;5-1(3(7)8)2(6)4(9)10/h4-6,11,14H,7-10,12-13,15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyLZFIWAYOZYIQLL-LREBCSMRSA-N
MW675.13 g/mol
LogP3.59
Rot. Bonds8

About 1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N,N-dimethylmethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid

1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N,N-dimethylmethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 159499649) has the molecular formula C29H34ClF3N4O7S and a molecular weight of 675.13 g/mol. Its IUPAC name is 1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N,N-dimethylmethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N,N-dimethylmethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID159499649
Molecular FormulaC29H34ClF3N4O7S
Molecular Weight675.13 g/mol
Exact Mass674.18
IUPAC Name1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N,N-dimethylmethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCc1nn(-c2c(F)cccc2CN(C)C)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C25H28ClF3N4OS.C4H6O6/c1-16-18(14-33(30-16)22-17(12-31(2)3)5-4-6-20(22)27)13-32-9-7-24(8-10-32)23-19(11-21(26)35-23)25(28,29)15-34-24;5-1(3(7)8)2(6)4(9)10/h4-6,11,14H,7-10,12-13,15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyLZFIWAYOZYIQLL-LREBCSMRSA-N
XLogP3.59
TPSA148.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.13
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N,N-dimethylmethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid 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 1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N,N-dimethylmethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N,N-dimethylmethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 159499649) is 1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N,N-dimethylmethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N,N-dimethylmethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N,N-dimethylmethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid is Cc1nn(-c2c(F)cccc2CN(C)C)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N,N-dimethylmethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is LZFIWAYOZYIQLL-LREBCSMRSA-N. The full InChI is InChI=1S/C25H28ClF3N4OS.C4H6O6/c1-16-18(14-33(30-16)22-17(12-31(2)3)5-4-6-20(22)27)13-32-9-7-24(8-10-32)23-19(11-21(26)35-23)25(28,29)15-34-24;5-1(3(7)8)2(6)4(9)10/h4-6,11,14H,7-10,12-13,15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of 1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N,N-dimethylmethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid?
1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N,N-dimethylmethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 675.13 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N,N-dimethylmethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 159499649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).