(1S,2R,13R,14S,17R,18S)-7-(2,5-difluoroanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol

C28H30F2N2OS — CID 166593608

IUPAC(1S,2R,13R,14S,17R,18S)-7-(2,5-difluoroanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5sc(Nc6cc(F)ccc6F)nc5CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H30F2N2OS/c1-4-28(33)14-10-19-17-6-7-20-24-22(11-12-26(20,2)18(17)9-13-27(19,28)3)31-25(34-24)32-23-15-16(29)5-8-21(23)30/h1,5,7-8,15,17-19,33H,6,9-14H2,2-3H3,(H,31,32)/t17-,18+,19+,26-,27+,28+/m1/s1
InChIKeyQRBALHIQNFMOLW-RBTWKDBCSA-N
MW480.62 g/mol
LogP6.71
Rot. Bonds2

About (1S,2R,13R,14S,17R,18S)-7-(2,5-difluoroanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol

(1S,2R,13R,14S,17R,18S)-7-(2,5-difluoroanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol (PubChem CID 166593608) has the molecular formula C28H30F2N2OS and a molecular weight of 480.62 g/mol. Its IUPAC name is (1S,2R,13R,14S,17R,18S)-7-(2,5-difluoroanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol.

Molecular Properties

Compound Name(1S,2R,13R,14S,17R,18S)-7-(2,5-difluoroanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
PubChem CID166593608
Molecular FormulaC28H30F2N2OS
Molecular Weight480.62 g/mol
Exact Mass480.20
IUPAC Name(1S,2R,13R,14S,17R,18S)-7-(2,5-difluoroanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5sc(Nc6cc(F)ccc6F)nc5CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H30F2N2OS/c1-4-28(33)14-10-19-17-6-7-20-24-22(11-12-26(20,2)18(17)9-13-27(19,28)3)31-25(34-24)32-23-15-16(29)5-8-21(23)30/h1,5,7-8,15,17-19,33H,6,9-14H2,2-3H3,(H,31,32)/t17-,18+,19+,26-,27+,28+/m1/s1
InChIKeyQRBALHIQNFMOLW-RBTWKDBCSA-N
XLogP6.71
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,13R,14S,17R,18S)-7-(2,5-difluoroanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R,14S,17R,18S)-7-(2,5-difluoroanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol?
The IUPAC name of (1S,2R,13R,14S,17R,18S)-7-(2,5-difluoroanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol (CID 166593608) is (1S,2R,13R,14S,17R,18S)-7-(2,5-difluoroanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol.
What is the SMILES notation for (1S,2R,13R,14S,17R,18S)-7-(2,5-difluoroanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol?
The canonical SMILES for (1S,2R,13R,14S,17R,18S)-7-(2,5-difluoroanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol is C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5sc(Nc6cc(F)ccc6F)nc5CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (1S,2R,13R,14S,17R,18S)-7-(2,5-difluoroanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol?
The InChIKey is QRBALHIQNFMOLW-RBTWKDBCSA-N. The full InChI is InChI=1S/C28H30F2N2OS/c1-4-28(33)14-10-19-17-6-7-20-24-22(11-12-26(20,2)18(17)9-13-27(19,28)3)31-25(34-24)32-23-15-16(29)5-8-21(23)30/h1,5,7-8,15,17-19,33H,6,9-14H2,2-3H3,(H,31,32)/t17-,18+,19+,26-,27+,28+/m1/s1.
What are the key properties of (1S,2R,13R,14S,17R,18S)-7-(2,5-difluoroanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol?
(1S,2R,13R,14S,17R,18S)-7-(2,5-difluoroanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol has a molecular weight of 480.62 g/mol, XLogP of 6.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,14S,17R,18S)-7-(2,5-difluoroanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol is sourced from PubChem (CID 166593608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).