US10603320, Example 7

C29H32F3N5O4S2 — CID 142419262

IUPAC—
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)OC2(CC2)C3)nc1
InChIInChI=1S/C29H32F3N5O4S2/c1-3-43(39,40)22-5-4-21(33-17-22)16-34-25(38)23-12-19-13-27(6-7-27)41-28(24(19)42-23)8-10-37(11-9-28)18(2)20-14-35-26(36-15-20)29(30,31)32/h4-5,12,14-15,17-18H,3,6-11,13,16H2,1-2H3,(H,34,38)/t18-/m1/s1
InChIKeyGPFKJSWERRLMSX-GOSISDBHSA-N
MW635.73 g/mol
LogP4.83
Rot. Bonds7

About US10603320, Example 7

US10603320, Example 7 (PubChem CID 142419262) has the molecular formula C29H32F3N5O4S2 and a molecular weight of 635.73 g/mol.

Molecular Properties

Compound NameUS10603320, Example 7
PubChem CID142419262
Molecular FormulaC29H32F3N5O4S2
Molecular Weight635.73 g/mol
Exact Mass635.18
IUPAC Name—
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)OC2(CC2)C3)nc1
InChIInChI=1S/C29H32F3N5O4S2/c1-3-43(39,40)22-5-4-21(33-17-22)16-34-25(38)23-12-19-13-27(6-7-27)41-28(24(19)42-23)8-10-37(11-9-28)18(2)20-14-35-26(36-15-20)29(30,31)32/h4-5,12,14-15,17-18H,3,6-11,13,16H2,1-2H3,(H,34,38)/t18-/m1/s1
InChIKeyGPFKJSWERRLMSX-GOSISDBHSA-N
XLogP4.83
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.73
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of US10603320, Example 7?
The IUPAC name of US10603320, Example 7 (CID 142419262) is not available.
What is the SMILES notation for US10603320, Example 7?
The canonical SMILES for US10603320, Example 7 is CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)OC2(CC2)C3)nc1.
What is the InChIKey of US10603320, Example 7?
The InChIKey is GPFKJSWERRLMSX-GOSISDBHSA-N. The full InChI is InChI=1S/C29H32F3N5O4S2/c1-3-43(39,40)22-5-4-21(33-17-22)16-34-25(38)23-12-19-13-27(6-7-27)41-28(24(19)42-23)8-10-37(11-9-28)18(2)20-14-35-26(36-15-20)29(30,31)32/h4-5,12,14-15,17-18H,3,6-11,13,16H2,1-2H3,(H,34,38)/t18-/m1/s1.
What are the key properties of US10603320, Example 7?
US10603320, Example 7 has a molecular weight of 635.73 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for US10603320, Example 7 is sourced from PubChem (CID 142419262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).