8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(pyrimidin-2-ylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C28H25ClF5N7OS — CID 164541526

IUPAC8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(pyrimidin-2-ylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC[C@@H]1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SCC(Nc2ncccn2)C3)C[C@H](C)N1
InChIInChI=1S/C28H25ClF5N7OS/c1-13-9-40(10-14(2)37-13)25-17-6-18(28(32,33)34)22(16-7-19(29)21(31)8-20(16)30)24-23(17)41(27(42)39-25)11-15(12-43-24)38-26-35-4-3-5-36-26/h3-8,13-15,37H,9-12H2,1-2H3,(H,35,36,38)/t13-,14+,15?
InChIKeyZZPVENOTMWWOAI-YIONKMFJSA-N
MW638.07 g/mol
LogP5.58
Rot. Bonds4

About 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(pyrimidin-2-ylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(pyrimidin-2-ylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 164541526) has the molecular formula C28H25ClF5N7OS and a molecular weight of 638.07 g/mol. Its IUPAC name is 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(pyrimidin-2-ylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

Compound Name8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(pyrimidin-2-ylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
PubChem CID164541526
Molecular FormulaC28H25ClF5N7OS
Molecular Weight638.07 g/mol
Exact Mass637.14
IUPAC Name8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(pyrimidin-2-ylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
SMILESC[C@@H]1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SCC(Nc2ncccn2)C3)C[C@H](C)N1
InChIInChI=1S/C28H25ClF5N7OS/c1-13-9-40(10-14(2)37-13)25-17-6-18(28(32,33)34)22(16-7-19(29)21(31)8-20(16)30)24-23(17)41(27(42)39-25)11-15(12-43-24)38-26-35-4-3-5-36-26/h3-8,13-15,37H,9-12H2,1-2H3,(H,35,36,38)/t13-,14+,15?
InChIKeyZZPVENOTMWWOAI-YIONKMFJSA-N
XLogP5.58
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.07
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(pyrimidin-2-ylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(pyrimidin-2-ylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The IUPAC name of 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(pyrimidin-2-ylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 164541526) is 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(pyrimidin-2-ylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.
What is the SMILES notation for 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(pyrimidin-2-ylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The canonical SMILES for 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(pyrimidin-2-ylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C[C@@H]1CN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc24)SCC(Nc2ncccn2)C3)C[C@H](C)N1.
What is the InChIKey of 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(pyrimidin-2-ylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
The InChIKey is ZZPVENOTMWWOAI-YIONKMFJSA-N. The full InChI is InChI=1S/C28H25ClF5N7OS/c1-13-9-40(10-14(2)37-13)25-17-6-18(28(32,33)34)22(16-7-19(29)21(31)8-20(16)30)24-23(17)41(27(42)39-25)11-15(12-43-24)38-26-35-4-3-5-36-26/h3-8,13-15,37H,9-12H2,1-2H3,(H,35,36,38)/t13-,14+,15?.
What are the key properties of 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(pyrimidin-2-ylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?
8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(pyrimidin-2-ylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 638.07 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-(pyrimidin-2-ylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 164541526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).