2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid

C29H31ClF2N6O7S — CID 158063936

IUPAC2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCc1nn(-c2ncccc2Cn2ccnc2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C25H25ClF2N6OS.C4H6O6/c1-17-19(14-34(31-17)23-18(3-2-6-30-23)12-33-10-7-29-16-33)13-32-8-4-24(5-9-32)22-20(11-21(26)36-22)25(27,28)15-35-24;5-1(3(7)8)2(6)4(9)10/h2-3,6-7,10-11,14,16H,4-5,8-9,12-13,15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyFKZNAORYDMXOPN-LREBCSMRSA-N
MW681.12 g/mol
LogP3.03
Rot. Bonds8

About 2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid

2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 158063936) has the molecular formula C29H31ClF2N6O7S and a molecular weight of 681.12 g/mol. Its IUPAC name is 2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID158063936
Molecular FormulaC29H31ClF2N6O7S
Molecular Weight681.12 g/mol
Exact Mass680.16
IUPAC Name2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCc1nn(-c2ncccc2Cn2ccnc2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C25H25ClF2N6OS.C4H6O6/c1-17-19(14-34(31-17)23-18(3-2-6-30-23)12-33-10-7-29-16-33)13-32-8-4-24(5-9-32)22-20(11-21(26)36-22)25(27,28)15-35-24;5-1(3(7)8)2(6)4(9)10/h2-3,6-7,10-11,14,16H,4-5,8-9,12-13,15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyFKZNAORYDMXOPN-LREBCSMRSA-N
XLogP3.03
TPSA176.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.12
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(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

Related Compounds

Ly-2940094
CID 52914971
2-chloro-4,4-difluoro-1'-[[1-[3-(1H-imidazol-2-yl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 58268566
LY2940094 tartrate
CID 90654751
2-chloro-4,4-difluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid
CID 90654746
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
2-chloro-4,4-difluoro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid
CID 90654752
2,3-Dihydroxybutanedioic acid;2-fluoro-1'-[[1-(3-fluoro-2-pyridinyl)-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 90654753
2-Chloro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid
CID 90654758
2,3-Dihydroxybutanedioic acid;2-fluoro-1'-[[1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 90654759
2-chloro-4,4-difluoro-1'-[[1-[2-fluoro-6-(2-methylimidazol-1-yl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 52914970
2-chloro-4,4-difluoro-1'-[[1-(2-fluoro-6-imidazol-1-ylphenyl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 52934949
2-chloro-4,4-difluoro-1'-[[3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)pyridin-2-yl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 58268547

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid (CID 158063936) is 2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid is Cc1nn(-c2ncccc2Cn2ccnc2)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 2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is FKZNAORYDMXOPN-LREBCSMRSA-N. The full InChI is InChI=1S/C25H25ClF2N6OS.C4H6O6/c1-17-19(14-34(31-17)23-18(3-2-6-30-23)12-33-10-7-29-16-33)13-32-8-4-24(5-9-32)22-20(11-21(26)36-22)25(27,28)15-35-24;5-1(3(7)8)2(6)4(9)10/h2-3,6-7,10-11,14,16H,4-5,8-9,12-13,15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of 2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid?
2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 681.12 g/mol, XLogP of 3.03, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 158063936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).