11-(aminomethylidene)-20,20-dimethyl-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,13-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,12-tetraen-8-one

C28H36F3N7O2S — CID 174071172

IUPAC11-(aminomethylidene)-20,20-dimethyl-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,13-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,12-tetraen-8-one
SMILESCC1(C)CC2CCCC/N=C\C(=CN)SNC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C28H36F3N7O2S/c1-26(2)15-19-5-3-4-12-33-17-20(16-32)41-36-25(39)21-6-7-22(34-24(21)37(26)18-19)38-13-8-23(35-38)40-14-11-27(9-10-27)28(29,30)31/h6-8,13,16-17,19H,3-5,9-12,14-15,18,32H2,1-2H3,(H,36,39)/b20-16?,33-17-
InChIKeyIREVLFXIUKOAFI-UMRXWRIZSA-N
MW591.70 g/mol
LogP5.42
Rot. Bonds5

About 11-(aminomethylidene)-20,20-dimethyl-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,13-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,12-tetraen-8-one

11-(aminomethylidene)-20,20-dimethyl-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,13-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,12-tetraen-8-one (PubChem CID 174071172) has the molecular formula C28H36F3N7O2S and a molecular weight of 591.70 g/mol. Its IUPAC name is 11-(aminomethylidene)-20,20-dimethyl-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,13-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,12-tetraen-8-one.

Molecular Properties

Compound Name11-(aminomethylidene)-20,20-dimethyl-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,13-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,12-tetraen-8-one
PubChem CID174071172
Molecular FormulaC28H36F3N7O2S
Molecular Weight591.70 g/mol
Exact Mass591.26
IUPAC Name11-(aminomethylidene)-20,20-dimethyl-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,13-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,12-tetraen-8-one
SMILESCC1(C)CC2CCCC/N=C\C(=CN)SNC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2
InChIInChI=1S/C28H36F3N7O2S/c1-26(2)15-19-5-3-4-12-33-17-20(16-32)41-36-25(39)21-6-7-22(34-24(21)37(26)18-19)38-13-8-23(35-38)40-14-11-27(9-10-27)28(29,30)31/h6-8,13,16-17,19H,3-5,9-12,14-15,18,32H2,1-2H3,(H,36,39)/b20-16?,33-17-
InChIKeyIREVLFXIUKOAFI-UMRXWRIZSA-N
XLogP5.42
TPSA110.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.70
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 11-(aminomethylidene)-20,20-dimethyl-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,13-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,12-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(aminomethylidene)-20,20-dimethyl-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,13-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,12-tetraen-8-one?
The IUPAC name of 11-(aminomethylidene)-20,20-dimethyl-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,13-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,12-tetraen-8-one (CID 174071172) is 11-(aminomethylidene)-20,20-dimethyl-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,13-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,12-tetraen-8-one.
What is the SMILES notation for 11-(aminomethylidene)-20,20-dimethyl-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,13-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,12-tetraen-8-one?
The canonical SMILES for 11-(aminomethylidene)-20,20-dimethyl-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,13-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,12-tetraen-8-one is CC1(C)CC2CCCC/N=C\C(=CN)SNC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3N1C2.
What is the InChIKey of 11-(aminomethylidene)-20,20-dimethyl-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,13-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,12-tetraen-8-one?
The InChIKey is IREVLFXIUKOAFI-UMRXWRIZSA-N. The full InChI is InChI=1S/C28H36F3N7O2S/c1-26(2)15-19-5-3-4-12-33-17-20(16-32)41-36-25(39)21-6-7-22(34-24(21)37(26)18-19)38-13-8-23(35-38)40-14-11-27(9-10-27)28(29,30)31/h6-8,13,16-17,19H,3-5,9-12,14-15,18,32H2,1-2H3,(H,36,39)/b20-16?,33-17-.
What are the key properties of 11-(aminomethylidene)-20,20-dimethyl-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,13-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,12-tetraen-8-one?
11-(aminomethylidene)-20,20-dimethyl-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,13-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,12-tetraen-8-one has a molecular weight of 591.70 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(aminomethylidene)-20,20-dimethyl-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,13-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,12-tetraen-8-one is sourced from PubChem (CID 174071172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).