1-[(2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-hydroxy-12-pyrimidin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one

C31H28ClF5N6O3S — CID 164541566

IUPAC1-[(2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-hydroxy-12-pyrimidin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](C)CN(C2=NC(O)N3C[C@H](Oc4ncccn4)CSc4c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc2c43)C[C@@H]1C
InChIInChI=1S/C31H28ClF5N6O3S/c1-4-24(44)43-15(2)11-41(12-16(43)3)28-19-8-20(31(35,36)37)25(18-9-21(32)23(34)10-22(18)33)27-26(19)42(30(45)40-28)13-17(14-47-27)46-29-38-6-5-7-39-29/h4-10,15-17,30,45H,1,11-14H2,2-3H3/t15-,16+,17-,30?/m0/s1
InChIKeyUCFUWVBZYWXEGP-QEYUJNQISA-N
MW695.11 g/mol
LogP5.60
Rot. Bonds4

About 1-[(2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-hydroxy-12-pyrimidin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-hydroxy-12-pyrimidin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 164541566) has the molecular formula C31H28ClF5N6O3S and a molecular weight of 695.11 g/mol. Its IUPAC name is 1-[(2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-hydroxy-12-pyrimidin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-hydroxy-12-pyrimidin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID164541566
Molecular FormulaC31H28ClF5N6O3S
Molecular Weight695.11 g/mol
Exact Mass694.16
IUPAC Name1-[(2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-hydroxy-12-pyrimidin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](C)CN(C2=NC(O)N3C[C@H](Oc4ncccn4)CSc4c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc2c43)C[C@@H]1C
InChIInChI=1S/C31H28ClF5N6O3S/c1-4-24(44)43-15(2)11-41(12-16(43)3)28-19-8-20(31(35,36)37)25(18-9-21(32)23(34)10-22(18)33)27-26(19)42(30(45)40-28)13-17(14-47-27)46-29-38-6-5-7-39-29/h4-10,15-17,30,45H,1,11-14H2,2-3H3/t15-,16+,17-,30?/m0/s1
InChIKeyUCFUWVBZYWXEGP-QEYUJNQISA-N
XLogP5.60
TPSA94.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.11
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-hydroxy-12-pyrimidin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-hydroxy-12-pyrimidin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 164541566) is 1-[(2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-hydroxy-12-pyrimidin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-hydroxy-12-pyrimidin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-hydroxy-12-pyrimidin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1[C@H](C)CN(C2=NC(O)N3C[C@H](Oc4ncccn4)CSc4c(-c5cc(Cl)c(F)cc5F)c(C(F)(F)F)cc2c43)C[C@@H]1C.
What is the InChIKey of 1-[(2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-hydroxy-12-pyrimidin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is UCFUWVBZYWXEGP-QEYUJNQISA-N. The full InChI is InChI=1S/C31H28ClF5N6O3S/c1-4-24(44)43-15(2)11-41(12-16(43)3)28-19-8-20(31(35,36)37)25(18-9-21(32)23(34)10-22(18)33)27-26(19)42(30(45)40-28)13-17(14-47-27)46-29-38-6-5-7-39-29/h4-10,15-17,30,45H,1,11-14H2,2-3H3/t15-,16+,17-,30?/m0/s1.
What are the key properties of 1-[(2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-hydroxy-12-pyrimidin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-hydroxy-12-pyrimidin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 695.11 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-4-[(12S)-8-(5-chloro-2,4-difluorophenyl)-2-hydroxy-12-pyrimidin-2-yloxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164541566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).