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-pyridinyl]-N,N-dimethylmethanamine;2,3-dihydroxybutanedioic acid

C28H34ClF2N5O7S — CID 90654748

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-pyridinyl]-N,N-dimethylmethanamine;2,3-dihydroxybutanedioic acid
SMILESCc1nn(-c2ncccc2CN(C)C)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C24H28ClF2N5OS.C4H6O6/c1-16-18(14-32(29-16)22-17(12-30(2)3)5-4-8-28-22)13-31-9-6-23(7-10-31)21-19(11-20(25)34-21)24(26,27)15-33-23;5-1(3(7)8)2(6)4(9)10/h4-5,8,11,14H,6-7,9-10,12-13,15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyZRGKPHKRYIGCMJ-UHFFFAOYSA-N
MW658.12 g/mol
LogP2.84
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-pyridinyl]-N,N-dimethylmethanamine;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-pyridinyl]-N,N-dimethylmethanamine;2,3-dihydroxybutanedioic acid (PubChem CID 90654748) has the molecular formula C28H34ClF2N5O7S and a molecular weight of 658.12 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-pyridinyl]-N,N-dimethylmethanamine;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-pyridinyl]-N,N-dimethylmethanamine;2,3-dihydroxybutanedioic acid
PubChem CID90654748
Molecular FormulaC28H34ClF2N5O7S
Molecular Weight658.12 g/mol
Exact Mass657.18
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-pyridinyl]-N,N-dimethylmethanamine;2,3-dihydroxybutanedioic acid
SMILESCc1nn(-c2ncccc2CN(C)C)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C24H28ClF2N5OS.C4H6O6/c1-16-18(14-32(29-16)22-17(12-30(2)3)5-4-8-28-22)13-31-9-6-23(7-10-31)21-19(11-20(25)34-21)24(26,27)15-33-23;5-1(3(7)8)2(6)4(9)10/h4-5,8,11,14H,6-7,9-10,12-13,15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyZRGKPHKRYIGCMJ-UHFFFAOYSA-N
XLogP2.84
TPSA161.48 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.12
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-pyridinyl]-N,N-dimethylmethanamine;2,3-dihydroxybutanedioic acid with MolForge

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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-pyridinyl]-N,N-dimethylmethanamine;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-pyridinyl]-N,N-dimethylmethanamine;2,3-dihydroxybutanedioic acid (CID 90654748) 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-pyridinyl]-N,N-dimethylmethanamine;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-pyridinyl]-N,N-dimethylmethanamine;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-pyridinyl]-N,N-dimethylmethanamine;2,3-dihydroxybutanedioic acid is Cc1nn(-c2ncccc2CN(C)C)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)C(O)C(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-pyridinyl]-N,N-dimethylmethanamine;2,3-dihydroxybutanedioic acid?
The InChIKey is ZRGKPHKRYIGCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF2N5OS.C4H6O6/c1-16-18(14-32(29-16)22-17(12-30(2)3)5-4-8-28-22)13-31-9-6-23(7-10-31)21-19(11-20(25)34-21)24(26,27)15-33-23;5-1(3(7)8)2(6)4(9)10/h4-5,8,11,14H,6-7,9-10,12-13,15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10).
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-pyridinyl]-N,N-dimethylmethanamine;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-pyridinyl]-N,N-dimethylmethanamine;2,3-dihydroxybutanedioic acid has a molecular weight of 658.12 g/mol, XLogP of 2.84, 8 rotatable bonds, 4 hydrogen bond donors, and 11 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-pyridinyl]-N,N-dimethylmethanamine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 90654748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).