[2-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone

C32H37F2N7O4S — CID 58542171

IUPAC[2-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
SMILESCC(F)(F)c1cn2c(n1)CN(C(=O)C1CCC(Nc3nccc(-n4ccc5c(OCC6CCS(=O)(=O)C6)cccc54)n3)CC1)CC2
InChIInChI=1S/C32H37F2N7O4S/c1-32(33,34)27-17-39-14-15-40(18-29(39)37-27)30(42)22-5-7-23(8-6-22)36-31-35-12-9-28(38-31)41-13-10-24-25(41)3-2-4-26(24)45-19-21-11-16-46(43,44)20-21/h2-4,9-10,12-13,17,21-23H,5-8,11,14-16,18-20H2,1H3,(H,35,36,38)
InChIKeyWZNWSGDMJXOWLU-UHFFFAOYSA-N
MW653.76 g/mol
LogP4.56
Rot. Bonds8

About [2-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone

[2-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (PubChem CID 58542171) has the molecular formula C32H37F2N7O4S and a molecular weight of 653.76 g/mol. Its IUPAC name is [2-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.

Molecular Properties

Compound Name[2-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
PubChem CID58542171
Molecular FormulaC32H37F2N7O4S
Molecular Weight653.76 g/mol
Exact Mass653.26
IUPAC Name[2-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
SMILESCC(F)(F)c1cn2c(n1)CN(C(=O)C1CCC(Nc3nccc(-n4ccc5c(OCC6CCS(=O)(=O)C6)cccc54)n3)CC1)CC2
InChIInChI=1S/C32H37F2N7O4S/c1-32(33,34)27-17-39-14-15-40(18-29(39)37-27)30(42)22-5-7-23(8-6-22)36-31-35-12-9-28(38-31)41-13-10-24-25(41)3-2-4-26(24)45-19-21-11-16-46(43,44)20-21/h2-4,9-10,12-13,17,21-23H,5-8,11,14-16,18-20H2,1H3,(H,35,36,38)
InChIKeyWZNWSGDMJXOWLU-UHFFFAOYSA-N
XLogP4.56
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.76
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The IUPAC name of [2-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone (CID 58542171) is [2-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone.
What is the SMILES notation for [2-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The canonical SMILES for [2-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is CC(F)(F)c1cn2c(n1)CN(C(=O)C1CCC(Nc3nccc(-n4ccc5c(OCC6CCS(=O)(=O)C6)cccc54)n3)CC1)CC2.
What is the InChIKey of [2-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
The InChIKey is WZNWSGDMJXOWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N7O4S/c1-32(33,34)27-17-39-14-15-40(18-29(39)37-27)30(42)22-5-7-23(8-6-22)36-31-35-12-9-28(38-31)41-13-10-24-25(41)3-2-4-26(24)45-19-21-11-16-46(43,44)20-21/h2-4,9-10,12-13,17,21-23H,5-8,11,14-16,18-20H2,1H3,(H,35,36,38).
What are the key properties of [2-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone?
[2-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone has a molecular weight of 653.76 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone is sourced from PubChem (CID 58542171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).