(1S,2R,13S,14S,17R,18R)-N-(2,4-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine

C34H46F2N2S — CID 163196739

IUPAC(1S,2R,13S,14S,17R,18R)-N-(2,4-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4c5sc(Nc6ccc(F)cc6F)nc5CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H46F2N2S/c1-20(2)7-6-8-21(3)24-12-13-25-23-10-11-27-31-30(16-18-34(27,5)26(23)15-17-33(24,25)4)38-32(39-31)37-29-14-9-22(35)19-28(29)36/h9,11,14,19-21,23-26H,6-8,10,12-13,15-18H2,1-5H3,(H,37,38)/t21-,23+,24-,25+,26+,33-,34-/m1/s1
InChIKeyOKZBTYFAMPHTFP-RTKQUUGGSA-N
MW552.82 g/mol
LogP10.43
Rot. Bonds7

About (1S,2R,13S,14S,17R,18R)-N-(2,4-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine

(1S,2R,13S,14S,17R,18R)-N-(2,4-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine (PubChem CID 163196739) has the molecular formula C34H46F2N2S and a molecular weight of 552.82 g/mol. Its IUPAC name is (1S,2R,13S,14S,17R,18R)-N-(2,4-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine.

Molecular Properties

Compound Name(1S,2R,13S,14S,17R,18R)-N-(2,4-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
PubChem CID163196739
Molecular FormulaC34H46F2N2S
Molecular Weight552.82 g/mol
Exact Mass552.33
IUPAC Name(1S,2R,13S,14S,17R,18R)-N-(2,4-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4c5sc(Nc6ccc(F)cc6F)nc5CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H46F2N2S/c1-20(2)7-6-8-21(3)24-12-13-25-23-10-11-27-31-30(16-18-34(27,5)26(23)15-17-33(24,25)4)38-32(39-31)37-29-14-9-22(35)19-28(29)36/h9,11,14,19-21,23-26H,6-8,10,12-13,15-18H2,1-5H3,(H,37,38)/t21-,23+,24-,25+,26+,33-,34-/m1/s1
InChIKeyOKZBTYFAMPHTFP-RTKQUUGGSA-N
XLogP10.43
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.82
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,13S,14S,17R,18R)-N-(2,4-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13S,14S,17R,18R)-N-(2,4-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine?
The IUPAC name of (1S,2R,13S,14S,17R,18R)-N-(2,4-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine (CID 163196739) is (1S,2R,13S,14S,17R,18R)-N-(2,4-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine.
What is the SMILES notation for (1S,2R,13S,14S,17R,18R)-N-(2,4-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine?
The canonical SMILES for (1S,2R,13S,14S,17R,18R)-N-(2,4-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4c5sc(Nc6ccc(F)cc6F)nc5CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,13S,14S,17R,18R)-N-(2,4-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine?
The InChIKey is OKZBTYFAMPHTFP-RTKQUUGGSA-N. The full InChI is InChI=1S/C34H46F2N2S/c1-20(2)7-6-8-21(3)24-12-13-25-23-10-11-27-31-30(16-18-34(27,5)26(23)15-17-33(24,25)4)38-32(39-31)37-29-14-9-22(35)19-28(29)36/h9,11,14,19-21,23-26H,6-8,10,12-13,15-18H2,1-5H3,(H,37,38)/t21-,23+,24-,25+,26+,33-,34-/m1/s1.
What are the key properties of (1S,2R,13S,14S,17R,18R)-N-(2,4-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine?
(1S,2R,13S,14S,17R,18R)-N-(2,4-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine has a molecular weight of 552.82 g/mol, XLogP of 10.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13S,14S,17R,18R)-N-(2,4-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine is sourced from PubChem (CID 163196739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).