(19R)-12,21,21-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one

C29H36F3N7O4S — CID 139400129

IUPAC(19R)-12,21,21-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one
SMILESCc1nn2cc1S(=O)(=O)NC(=O)c1ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc1N1C[C@H](CCCC2)CC1(C)C
InChIInChI=1S/C29H36F3N7O4S/c1-19-22-18-37(34-19)13-5-4-6-20-16-27(2,3)38(17-20)25-21(26(40)36-44(22,41)42)7-8-23(33-25)39-14-9-24(35-39)43-15-12-28(10-11-28)29(30,31)32/h7-9,14,18,20H,4-6,10-13,15-17H2,1-3H3,(H,36,40)/t20-/m1/s1
InChIKeyBZKAXEXAGRCHMW-HXUWFJFHSA-N
MW635.71 g/mol
LogP4.79
Rot. Bonds5

About (19R)-12,21,21-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one

(19R)-12,21,21-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one (PubChem CID 139400129) has the molecular formula C29H36F3N7O4S and a molecular weight of 635.71 g/mol. Its IUPAC name is (19R)-12,21,21-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one.

Molecular Properties

Compound Name(19R)-12,21,21-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one
PubChem CID139400129
Molecular FormulaC29H36F3N7O4S
Molecular Weight635.71 g/mol
Exact Mass635.25
IUPAC Name(19R)-12,21,21-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one
SMILESCc1nn2cc1S(=O)(=O)NC(=O)c1ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc1N1C[C@H](CCCC2)CC1(C)C
InChIInChI=1S/C29H36F3N7O4S/c1-19-22-18-37(34-19)13-5-4-6-20-16-27(2,3)38(17-20)25-21(26(40)36-44(22,41)42)7-8-23(33-25)39-14-9-24(35-39)43-15-12-28(10-11-28)29(30,31)32/h7-9,14,18,20H,4-6,10-13,15-17H2,1-3H3,(H,36,40)/t20-/m1/s1
InChIKeyBZKAXEXAGRCHMW-HXUWFJFHSA-N
XLogP4.79
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.71
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (19R)-12,21,21-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-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)-12,21,21-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one?
The IUPAC name of (19R)-12,21,21-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one (CID 139400129) is (19R)-12,21,21-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-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)-12,21,21-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one?
The canonical SMILES for (19R)-12,21,21-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one is Cc1nn2cc1S(=O)(=O)NC(=O)c1ccc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)nc1N1C[C@H](CCCC2)CC1(C)C.
What is the InChIKey of (19R)-12,21,21-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one?
The InChIKey is BZKAXEXAGRCHMW-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H36F3N7O4S/c1-19-22-18-37(34-19)13-5-4-6-20-16-27(2,3)38(17-20)25-21(26(40)36-44(22,41)42)7-8-23(33-25)39-14-9-24(35-39)43-15-12-28(10-11-28)29(30,31)32/h7-9,14,18,20H,4-6,10-13,15-17H2,1-3H3,(H,36,40)/t20-/m1/s1.
What are the key properties of (19R)-12,21,21-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one?
(19R)-12,21,21-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-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 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (19R)-12,21,21-trimethyl-10,10-dioxo-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10λ6-thia-1,3,9,13,14-pentazatetracyclo[17.2.1.111,14.02,7]tricosa-2(7),3,5,11(23),12-pentaen-8-one is sourced from PubChem (CID 139400129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).