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

C27H31ClF2N4O8S — CID 90654752

IUPAC2-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
SMILESCOCc1cccnc1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C23H25ClF2N4O2S.C4H6O6/c1-15-17(12-30(28-15)21-16(13-31-2)4-3-7-27-21)11-29-8-5-22(6-9-29)20-18(10-19(24)33-20)23(25,26)14-32-22;5-1(3(7)8)2(6)4(9)10/h3-4,7,10,12H,5-6,8-9,11,13-14H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyXBUYPLROAWZOJW-UHFFFAOYSA-N
MW645.08 g/mol
LogP2.93
Rot. Bonds8

About 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

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 (PubChem CID 90654752) has the molecular formula C27H31ClF2N4O8S and a molecular weight of 645.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID90654752
Molecular FormulaC27H31ClF2N4O8S
Molecular Weight645.08 g/mol
Exact Mass644.15
IUPAC Name2-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
SMILESCOCc1cccnc1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C23H25ClF2N4O2S.C4H6O6/c1-15-17(12-30(28-15)21-16(13-31-2)4-3-7-27-21)11-29-8-5-22(6-9-29)20-18(10-19(24)33-20)23(25,26)14-32-22;5-1(3(7)8)2(6)4(9)10/h3-4,7,10,12H,5-6,8-9,11,13-14H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyXBUYPLROAWZOJW-UHFFFAOYSA-N
XLogP2.93
TPSA167.47 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.08
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCc1cccnc1-n1cc(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)c(C)n1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is XBUYPLROAWZOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N4O2S.C4H6O6/c1-15-17(12-30(28-15)21-16(13-31-2)4-3-7-27-21)11-29-8-5-22(6-9-29)20-18(10-19(24)33-20)23(25,26)14-32-22;5-1(3(7)8)2(6)4(9)10/h3-4,7,10,12H,5-6,8-9,11,13-14H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 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?
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 has a molecular weight of 645.08 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90654752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).