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OCXDUHXZYIQNKH-UHFFFAOYSA-N

C30H36F3N7O4S — CID 139400279

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

IUPAC12,12,18-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one
SMILESCN1CCCC2CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS(=O)(=O)c3ccc1nc3)C(C)(C)C2
InChIInChI=1S/C30H36F3N7O4S/c1-28(2)17-20-5-4-14-38(3)23-8-6-21(18-34-23)45(42,43)37-27(41)22-7-9-24(35-26(22)39(28)19-20)40-15-10-25(36-40)44-16-13-29(11-12-29)30(31,32)33/h6-10,15,18,20H,4-5,11-14,16-17,19H2,1-3H3,(H,37,41)
InChIKeyOCXDUHXZYIQNKH-UHFFFAOYSA-N
MW647.72 g/mol
LogP4.73
Rot. Bonds5

About OCXDUHXZYIQNKH-UHFFFAOYSA-N

OCXDUHXZYIQNKH-UHFFFAOYSA-N (PubChem CID 139400279) has the molecular formula C30H36F3N7O4S and a molecular weight of 647.72 g/mol. Its IUPAC name is 12,12,18-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one.

Molecular Properties

Compound NameOCXDUHXZYIQNKH-UHFFFAOYSA-N
PubChem CID139400279
Molecular FormulaC30H36F3N7O4S
Molecular Weight647.72 g/mol
Exact Mass647.25
IUPAC Name12,12,18-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one
SMILESCN1CCCC2CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS(=O)(=O)c3ccc1nc3)C(C)(C)C2
InChIInChI=1S/C30H36F3N7O4S/c1-28(2)17-20-5-4-14-38(3)23-8-6-21(18-34-23)45(42,43)37-27(41)22-7-9-24(35-26(22)39(28)19-20)40-15-10-25(36-40)44-16-13-29(11-12-29)30(31,32)33/h6-10,15,18,20H,4-5,11-14,16-17,19H2,1-3H3,(H,37,41)
InChIKeyOCXDUHXZYIQNKH-UHFFFAOYSA-N
XLogP4.73
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.72
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of OCXDUHXZYIQNKH-UHFFFAOYSA-N?
The IUPAC name of OCXDUHXZYIQNKH-UHFFFAOYSA-N (CID 139400279) is 12,12,18-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,20-pentazatetracyclo[17.2.2.111,14.05,10]tetracosa-1(21),5(10),6,8,19,22-hexaen-4-one.
What is the SMILES notation for OCXDUHXZYIQNKH-UHFFFAOYSA-N?
The canonical SMILES for OCXDUHXZYIQNKH-UHFFFAOYSA-N is CN1CCCC2CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS(=O)(=O)c3ccc1nc3)C(C)(C)C2.
What is the InChIKey of OCXDUHXZYIQNKH-UHFFFAOYSA-N?
The InChIKey is OCXDUHXZYIQNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7O4S/c1-28(2)17-20-5-4-14-38(3)23-8-6-21(18-34-23)45(42,43)37-27(41)22-7-9-24(35-26(22)39(28)19-20)40-15-10-25(36-40)44-16-13-29(11-12-29)30(31,32)33/h6-10,15,18,20H,4-5,11-14,16-17,19H2,1-3H3,(H,37,41).
What are the key properties of OCXDUHXZYIQNKH-UHFFFAOYSA-N?
OCXDUHXZYIQNKH-UHFFFAOYSA-N has a molecular weight of 647.72 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for OCXDUHXZYIQNKH-UHFFFAOYSA-N is sourced from PubChem (CID 139400279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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