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

C24H24ClF2N7OS — CID 58268547

IUPAC2-chloro-4,4-difluoro-1'-[[3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1nn(-c2ncccc2Cn2cncn2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C24H24ClF2N7OS/c1-16-18(12-34(31-16)22-17(3-2-6-29-22)11-33-15-28-14-30-33)10-32-7-4-23(5-8-32)21-19(9-20(25)36-21)24(26,27)13-35-23/h2-3,6,9,12,14-15H,4-5,7-8,10-11,13H2,1H3
InChIKeyHJXAIXDACWTMGX-UHFFFAOYSA-N
MW532.02 g/mol
LogP4.54
Rot. Bonds5

About 2-chloro-4,4-difluoro-1'-[[3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

2-chloro-4,4-difluoro-1'-[[3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 58268547) has the molecular formula C24H24ClF2N7OS and a molecular weight of 532.02 g/mol. Its IUPAC name is 2-chloro-4,4-difluoro-1'-[[3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name2-chloro-4,4-difluoro-1'-[[3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID58268547
Molecular FormulaC24H24ClF2N7OS
Molecular Weight532.02 g/mol
Exact Mass531.14
IUPAC Name2-chloro-4,4-difluoro-1'-[[3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1nn(-c2ncccc2Cn2cncn2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C24H24ClF2N7OS/c1-16-18(12-34(31-16)22-17(3-2-6-29-22)11-33-15-28-14-30-33)10-32-7-4-23(5-8-32)21-19(9-20(25)36-21)24(26,27)13-35-23/h2-3,6,9,12,14-15H,4-5,7-8,10-11,13H2,1H3
InChIKeyHJXAIXDACWTMGX-UHFFFAOYSA-N
XLogP4.54
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.02
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-chloro-4,4-difluoro-1'-[[3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4-difluoro-1'-[[3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of 2-chloro-4,4-difluoro-1'-[[3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 58268547) is 2-chloro-4,4-difluoro-1'-[[3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for 2-chloro-4,4-difluoro-1'-[[3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for 2-chloro-4,4-difluoro-1'-[[3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1nn(-c2ncccc2Cn2cncn2)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.
What is the InChIKey of 2-chloro-4,4-difluoro-1'-[[3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is HJXAIXDACWTMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N7OS/c1-16-18(12-34(31-16)22-17(3-2-6-29-22)11-33-15-28-14-30-33)10-32-7-4-23(5-8-32)21-19(9-20(25)36-21)24(26,27)13-35-23/h2-3,6,9,12,14-15H,4-5,7-8,10-11,13H2,1H3.
What are the key properties of 2-chloro-4,4-difluoro-1'-[[3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
2-chloro-4,4-difluoro-1'-[[3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 532.02 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,4-difluoro-1'-[[3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 58268547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).