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UBIFUIUXVKAWJM-YIQCUVMYSA-N

C27H32F2N4O2S — CID 138671363

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[2-[2-(2,2-difluoroethoxy)-4-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESCC1c2nc(OCC(F)F)sc2CCN1CCC1CCC(NC(=O)c2cccc3ncccc23)CC1
InChIInChI=1S/C27H32F2N4O2S/c1-17-25-23(36-27(32-25)35-16-24(28)29)12-15-33(17)14-11-18-7-9-19(10-8-18)31-26(34)21-4-2-6-22-20(21)5-3-13-30-22/h2-6,13,17-19,24H,7-12,14-16H2,1H3,(H,31,34)
InChIKeyUBIFUIUXVKAWJM-UHFFFAOYSA-N
MW514.64 g/mol
LogP5.63
Rot. Bonds8

About UBIFUIUXVKAWJM-YIQCUVMYSA-N

UBIFUIUXVKAWJM-YIQCUVMYSA-N (PubChem CID 138671363) has the molecular formula C27H32F2N4O2S and a molecular weight of 514.64 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoroethoxy)-4-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameUBIFUIUXVKAWJM-YIQCUVMYSA-N
PubChem CID138671363
Molecular FormulaC27H32F2N4O2S
Molecular Weight514.64 g/mol
Exact Mass514.22
IUPAC NameN-[4-[2-[2-(2,2-difluoroethoxy)-4-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESCC1c2nc(OCC(F)F)sc2CCN1CCC1CCC(NC(=O)c2cccc3ncccc23)CC1
InChIInChI=1S/C27H32F2N4O2S/c1-17-25-23(36-27(32-25)35-16-24(28)29)12-15-33(17)14-11-18-7-9-19(10-8-18)31-26(34)21-4-2-6-22-20(21)5-3-13-30-22/h2-6,13,17-19,24H,7-12,14-16H2,1H3,(H,31,34)
InChIKeyUBIFUIUXVKAWJM-UHFFFAOYSA-N
XLogP5.63
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of UBIFUIUXVKAWJM-YIQCUVMYSA-N?
The IUPAC name of UBIFUIUXVKAWJM-YIQCUVMYSA-N (CID 138671363) is N-[4-[2-[2-(2,2-difluoroethoxy)-4-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.
What is the SMILES notation for UBIFUIUXVKAWJM-YIQCUVMYSA-N?
The canonical SMILES for UBIFUIUXVKAWJM-YIQCUVMYSA-N is CC1c2nc(OCC(F)F)sc2CCN1CCC1CCC(NC(=O)c2cccc3ncccc23)CC1.
What is the InChIKey of UBIFUIUXVKAWJM-YIQCUVMYSA-N?
The InChIKey is UBIFUIUXVKAWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O2S/c1-17-25-23(36-27(32-25)35-16-24(28)29)12-15-33(17)14-11-18-7-9-19(10-8-18)31-26(34)21-4-2-6-22-20(21)5-3-13-30-22/h2-6,13,17-19,24H,7-12,14-16H2,1H3,(H,31,34).
What are the key properties of UBIFUIUXVKAWJM-YIQCUVMYSA-N?
UBIFUIUXVKAWJM-YIQCUVMYSA-N has a molecular weight of 514.64 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for UBIFUIUXVKAWJM-YIQCUVMYSA-N is sourced from PubChem (CID 138671363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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