(19R)-21,21-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,23-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one

C29H36F3N7O4S — CID 139400117

IUPAC(19R)-21,21-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,23-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one
SMILESCC1(C)C[C@H]2CCCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C29H36F3N7O4S/c1-27(2)18-20-6-3-4-14-37-15-10-24(35-37)44(41,42)36-26(40)21-7-8-22(33-25(21)38(27)19-20)39-16-9-23(34-39)43-17-5-11-28(12-13-28)29(30,31)32/h7-10,15-16,20H,3-6,11-14,17-19H2,1-2H3,(H,36,40)/t20-/m1/s1
InChIKeyIWGKPJAOAOUCKN-HXUWFJFHSA-N
MW635.71 g/mol
LogP4.87
Rot. Bonds6

About (19R)-21,21-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,23-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one

(19R)-21,21-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,23-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one (PubChem CID 139400117) has the molecular formula C29H36F3N7O4S and a molecular weight of 635.71 g/mol. Its IUPAC name is (19R)-21,21-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,23-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one.

Molecular Properties

Compound Name(19R)-21,21-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,23-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one
PubChem CID139400117
Molecular FormulaC29H36F3N7O4S
Molecular Weight635.71 g/mol
Exact Mass635.25
IUPAC Name(19R)-21,21-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,23-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one
SMILESCC1(C)C[C@H]2CCCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C29H36F3N7O4S/c1-27(2)18-20-6-3-4-14-37-15-10-24(35-37)44(41,42)36-26(40)21-7-8-22(33-25(21)38(27)19-20)39-16-9-23(34-39)43-17-5-11-28(12-13-28)29(30,31)32/h7-10,15-16,20H,3-6,11-14,17-19H2,1-2H3,(H,36,40)/t20-/m1/s1
InChIKeyIWGKPJAOAOUCKN-HXUWFJFHSA-N
XLogP4.87
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.71
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (19R)-21,21-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,23-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R)-21,21-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,23-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one?
The IUPAC name of (19R)-21,21-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,23-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one (CID 139400117) is (19R)-21,21-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,23-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one.
What is the SMILES notation for (19R)-21,21-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,23-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one?
The canonical SMILES for (19R)-21,21-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,23-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one is CC1(C)C[C@H]2CCCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCCC5(C(F)(F)F)CC5)n4)nc3N1C2.
What is the InChIKey of (19R)-21,21-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,23-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one?
The InChIKey is IWGKPJAOAOUCKN-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H36F3N7O4S/c1-27(2)18-20-6-3-4-14-37-15-10-24(35-37)44(41,42)36-26(40)21-7-8-22(33-25(21)38(27)19-20)39-16-9-23(34-39)43-17-5-11-28(12-13-28)29(30,31)32/h7-10,15-16,20H,3-6,11-14,17-19H2,1-2H3,(H,36,40)/t20-/m1/s1.
What are the key properties of (19R)-21,21-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,23-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one?
(19R)-21,21-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,23-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one has a molecular weight of 635.71 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-21,21-dimethyl-10,10-dioxo-4-[3-[3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,14,23-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one is sourced from PubChem (CID 139400117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).