(14R)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one

C30H36F3N7O4S — CID 139399817

IUPAC(14R)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one
SMILESCc1ccc2nc1NCCC[C@H]1CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS2(=O)=O)C(C)(C)C1
InChIInChI=1S/C30H36F3N7O4S/c1-19-6-9-24-36-25(19)34-14-4-5-20-17-28(2,3)39(18-20)26-21(27(41)38-45(24,42)43)7-8-22(35-26)40-15-10-23(37-40)44-16-13-29(11-12-29)30(31,32)33/h6-10,15,20H,4-5,11-14,16-18H2,1-3H3,(H,34,36)(H,38,41)/t20-/m1/s1
InChIKeyPOSXXQABNYAJGJ-HXUWFJFHSA-N
MW647.72 g/mol
LogP5.01
Rot. Bonds5

About (14R)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one

(14R)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one (PubChem CID 139399817) has the molecular formula C30H36F3N7O4S and a molecular weight of 647.72 g/mol. Its IUPAC name is (14R)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one.

Molecular Properties

Compound Name(14R)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one
PubChem CID139399817
Molecular FormulaC30H36F3N7O4S
Molecular Weight647.72 g/mol
Exact Mass647.25
IUPAC Name(14R)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one
SMILESCc1ccc2nc1NCCC[C@H]1CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS2(=O)=O)C(C)(C)C1
InChIInChI=1S/C30H36F3N7O4S/c1-19-6-9-24-36-25(19)34-14-4-5-20-17-28(2,3)39(18-20)26-21(27(41)38-45(24,42)43)7-8-22(35-26)40-15-10-23(37-40)44-16-13-29(11-12-29)30(31,32)33/h6-10,15,20H,4-5,11-14,16-18H2,1-3H3,(H,34,36)(H,38,41)/t20-/m1/s1
InChIKeyPOSXXQABNYAJGJ-HXUWFJFHSA-N
XLogP5.01
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.72
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (14R)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one?
The IUPAC name of (14R)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one (CID 139399817) is (14R)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one.
What is the SMILES notation for (14R)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one?
The canonical SMILES for (14R)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one is Cc1ccc2nc1NCCC[C@H]1CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS2(=O)=O)C(C)(C)C1.
What is the InChIKey of (14R)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one?
The InChIKey is POSXXQABNYAJGJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H36F3N7O4S/c1-19-6-9-24-36-25(19)34-14-4-5-20-17-28(2,3)39(18-20)26-21(27(41)38-45(24,42)43)7-8-22(35-26)40-15-10-23(37-40)44-16-13-29(11-12-29)30(31,32)33/h6-10,15,20H,4-5,11-14,16-18H2,1-3H3,(H,34,36)(H,38,41)/t20-/m1/s1.
What are the key properties of (14R)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one?
(14R)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one has a molecular weight of 647.72 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-12,12,20-trimethyl-2,2-dioxo-8-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(23),5(10),6,8,19,21-hexaen-4-one is sourced from PubChem (CID 139399817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).