(14R)-12,12-dimethyl-2,2-dioxo-8-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one

C30H36F3N7O4S — CID 139400171

IUPAC(14R)-12,12-dimethyl-2,2-dioxo-8-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
SMILESCC1(C)C[C@H]2CCCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4cc(OCCC5(C(F)(F)F)CC5)cn4)nc3N1C2
InChIInChI=1S/C30H36F3N7O4S/c1-28(2)16-20-6-3-4-14-34-23-7-5-8-25(36-23)45(42,43)38-27(41)22-9-10-24(37-26(22)39(28)18-20)40-19-21(17-35-40)44-15-13-29(11-12-29)30(31,32)33/h5,7-10,17,19-20H,3-4,6,11-16,18H2,1-2H3,(H,34,36)(H,38,41)/t20-/m1/s1
InChIKeyTUKSIEGHLXLZMD-HXUWFJFHSA-N
MW647.72 g/mol
LogP5.09
Rot. Bonds5

About (14R)-12,12-dimethyl-2,2-dioxo-8-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one

(14R)-12,12-dimethyl-2,2-dioxo-8-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one (PubChem CID 139400171) has the molecular formula C30H36F3N7O4S and a molecular weight of 647.72 g/mol. Its IUPAC name is (14R)-12,12-dimethyl-2,2-dioxo-8-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one.

Molecular Properties

Compound Name(14R)-12,12-dimethyl-2,2-dioxo-8-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
PubChem CID139400171
Molecular FormulaC30H36F3N7O4S
Molecular Weight647.72 g/mol
Exact Mass647.25
IUPAC Name(14R)-12,12-dimethyl-2,2-dioxo-8-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one
SMILESCC1(C)C[C@H]2CCCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4cc(OCCC5(C(F)(F)F)CC5)cn4)nc3N1C2
InChIInChI=1S/C30H36F3N7O4S/c1-28(2)16-20-6-3-4-14-34-23-7-5-8-25(36-23)45(42,43)38-27(41)22-9-10-24(37-26(22)39(28)18-20)40-19-21(17-35-40)44-15-13-29(11-12-29)30(31,32)33/h5,7-10,17,19-20H,3-4,6,11-16,18H2,1-2H3,(H,34,36)(H,38,41)/t20-/m1/s1
InChIKeyTUKSIEGHLXLZMD-HXUWFJFHSA-N
XLogP5.09
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 ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (14R)-12,12-dimethyl-2,2-dioxo-8-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R)-12,12-dimethyl-2,2-dioxo-8-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?
The IUPAC name of (14R)-12,12-dimethyl-2,2-dioxo-8-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one (CID 139400171) is (14R)-12,12-dimethyl-2,2-dioxo-8-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one.
What is the SMILES notation for (14R)-12,12-dimethyl-2,2-dioxo-8-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?
The canonical SMILES for (14R)-12,12-dimethyl-2,2-dioxo-8-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one is CC1(C)C[C@H]2CCCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4cc(OCCC5(C(F)(F)F)CC5)cn4)nc3N1C2.
What is the InChIKey of (14R)-12,12-dimethyl-2,2-dioxo-8-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?
The InChIKey is TUKSIEGHLXLZMD-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H36F3N7O4S/c1-28(2)16-20-6-3-4-14-34-23-7-5-8-25(36-23)45(42,43)38-27(41)22-9-10-24(37-26(22)39(28)18-20)40-19-21(17-35-40)44-15-13-29(11-12-29)30(31,32)33/h5,7-10,17,19-20H,3-4,6,11-16,18H2,1-2H3,(H,34,36)(H,38,41)/t20-/m1/s1.
What are the key properties of (14R)-12,12-dimethyl-2,2-dioxo-8-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one?
(14R)-12,12-dimethyl-2,2-dioxo-8-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one has a molecular weight of 647.72 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-12,12-dimethyl-2,2-dioxo-8-[4-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.111,14.05,10]pentacosa-1(23),5(10),6,8,20(24),21-hexaen-4-one is sourced from PubChem (CID 139400171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).