(12S)-8-(6-amino-3,5-difluoro-2-pyridinyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol

C24H27F5N6O2S — CID 167115613

IUPAC(12S)-8-(6-amino-3,5-difluoro-2-pyridinyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol
SMILESCO[C@@H]1CSc2c(-c3nc(N)c(F)cc3F)c(C(F)(F)F)cc3c2N(C1)C(O)N=C3N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C24H27F5N6O2S/c1-10-6-34(7-11(2)31-10)22-13-4-14(24(27,28)29)17(18-15(25)5-16(26)21(30)32-18)20-19(13)35(23(36)33-22)8-12(37-3)9-38-20/h4-5,10-12,23,31,36H,6-9H2,1-3H3,(H2,30,32)/t10-,11+,12-,23?/m0/s1
InChIKeyWWBBEMKLANAQMS-UYADPEDYSA-N
MW558.58 g/mol
LogP3.27
Rot. Bonds2

About (12S)-8-(6-amino-3,5-difluoro-2-pyridinyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol

(12S)-8-(6-amino-3,5-difluoro-2-pyridinyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol (PubChem CID 167115613) has the molecular formula C24H27F5N6O2S and a molecular weight of 558.58 g/mol. Its IUPAC name is (12S)-8-(6-amino-3,5-difluoro-2-pyridinyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol.

Molecular Properties

Compound Name(12S)-8-(6-amino-3,5-difluoro-2-pyridinyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol
PubChem CID167115613
Molecular FormulaC24H27F5N6O2S
Molecular Weight558.58 g/mol
Exact Mass558.18
IUPAC Name(12S)-8-(6-amino-3,5-difluoro-2-pyridinyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol
SMILESCO[C@@H]1CSc2c(-c3nc(N)c(F)cc3F)c(C(F)(F)F)cc3c2N(C1)C(O)N=C3N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C24H27F5N6O2S/c1-10-6-34(7-11(2)31-10)22-13-4-14(24(27,28)29)17(18-15(25)5-16(26)21(30)32-18)20-19(13)35(23(36)33-22)8-12(37-3)9-38-20/h4-5,10-12,23,31,36H,6-9H2,1-3H3,(H2,30,32)/t10-,11+,12-,23?/m0/s1
InChIKeyWWBBEMKLANAQMS-UYADPEDYSA-N
XLogP3.27
TPSA99.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.58
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (12S)-8-(6-amino-3,5-difluoro-2-pyridinyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-8-(6-amino-3,5-difluoro-2-pyridinyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol?
The IUPAC name of (12S)-8-(6-amino-3,5-difluoro-2-pyridinyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol (CID 167115613) is (12S)-8-(6-amino-3,5-difluoro-2-pyridinyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol.
What is the SMILES notation for (12S)-8-(6-amino-3,5-difluoro-2-pyridinyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol?
The canonical SMILES for (12S)-8-(6-amino-3,5-difluoro-2-pyridinyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol is CO[C@@H]1CSc2c(-c3nc(N)c(F)cc3F)c(C(F)(F)F)cc3c2N(C1)C(O)N=C3N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of (12S)-8-(6-amino-3,5-difluoro-2-pyridinyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol?
The InChIKey is WWBBEMKLANAQMS-UYADPEDYSA-N. The full InChI is InChI=1S/C24H27F5N6O2S/c1-10-6-34(7-11(2)31-10)22-13-4-14(24(27,28)29)17(18-15(25)5-16(26)21(30)32-18)20-19(13)35(23(36)33-22)8-12(37-3)9-38-20/h4-5,10-12,23,31,36H,6-9H2,1-3H3,(H2,30,32)/t10-,11+,12-,23?/m0/s1.
What are the key properties of (12S)-8-(6-amino-3,5-difluoro-2-pyridinyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol?
(12S)-8-(6-amino-3,5-difluoro-2-pyridinyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol has a molecular weight of 558.58 g/mol, XLogP of 3.27, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-8-(6-amino-3,5-difluoro-2-pyridinyl)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-ol is sourced from PubChem (CID 167115613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).