N-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide

C28H33F2N5OS — CID 138671364

IUPACN-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESO=C(NC1CCC(CCN2CCc3sc(N4CCC(F)(F)C4)nc3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C28H33F2N5OS/c29-28(30)12-16-35(18-28)27-33-24-17-34(15-11-25(24)37-27)14-10-19-6-8-20(9-7-19)32-26(36)22-3-1-5-23-21(22)4-2-13-31-23/h1-5,13,19-20H,6-12,14-18H2,(H,32,36)
InChIKeyZCODVBDNFIIZQK-UHFFFAOYSA-N
MW525.67 g/mol
LogP5.27
Rot. Bonds6

About N-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide

N-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (PubChem CID 138671364) has the molecular formula C28H33F2N5OS and a molecular weight of 525.67 g/mol. Its IUPAC name is N-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
PubChem CID138671364
Molecular FormulaC28H33F2N5OS
Molecular Weight525.67 g/mol
Exact Mass525.24
IUPAC NameN-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
SMILESO=C(NC1CCC(CCN2CCc3sc(N4CCC(F)(F)C4)nc3C2)CC1)c1cccc2ncccc12
InChIInChI=1S/C28H33F2N5OS/c29-28(30)12-16-35(18-28)27-33-24-17-34(15-11-25(24)37-27)14-10-19-6-8-20(9-7-19)32-26(36)22-3-1-5-23-21(22)4-2-13-31-23/h1-5,13,19-20H,6-12,14-18H2,(H,32,36)
InChIKeyZCODVBDNFIIZQK-UHFFFAOYSA-N
XLogP5.27
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The IUPAC name of N-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide (CID 138671364) is N-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The canonical SMILES for N-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is O=C(NC1CCC(CCN2CCc3sc(N4CCC(F)(F)C4)nc3C2)CC1)c1cccc2ncccc12.
What is the InChIKey of N-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
The InChIKey is ZCODVBDNFIIZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5OS/c29-28(30)12-16-35(18-28)27-33-24-17-34(15-11-25(24)37-27)14-10-19-6-8-20(9-7-19)32-26(36)22-3-1-5-23-21(22)4-2-13-31-23/h1-5,13,19-20H,6-12,14-18H2,(H,32,36).
What are the key properties of N-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide?
N-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide has a molecular weight of 525.67 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3,3-difluoropyrrolidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide is sourced from PubChem (CID 138671364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).