(17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione

C29H34F3N7O4S — CID 135091957

IUPAC(17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione
SMILESCSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(C(=O)c2ccc(C(F)(F)F)nc2)CCCNC1=O
InChIInChI=1S/C29H34F3N7O4S/c1-19-5-7-22-15-23(19)26(40)35-24(9-14-44-2)27(41)33-10-3-11-38(17-21-18-39(37-36-21)12-4-13-43-22)28(42)20-6-8-25(34-16-20)29(30,31)32/h5-8,15-16,18,24H,3-4,9-14,17H2,1-2H3,(H,33,41)(H,35,40)/t24-/m0/s1
InChIKeyZCGFJWUJLYUEGE-DEOSSOPVSA-N
MW633.70 g/mol
LogP3.48
Rot. Bonds4

About (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione

(17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione (PubChem CID 135091957) has the molecular formula C29H34F3N7O4S and a molecular weight of 633.70 g/mol. Its IUPAC name is (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione.

Molecular Properties

Compound Name(17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione
PubChem CID135091957
Molecular FormulaC29H34F3N7O4S
Molecular Weight633.70 g/mol
Exact Mass633.23
IUPAC Name(17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione
SMILESCSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(C(=O)c2ccc(C(F)(F)F)nc2)CCCNC1=O
InChIInChI=1S/C29H34F3N7O4S/c1-19-5-7-22-15-23(19)26(40)35-24(9-14-44-2)27(41)33-10-3-11-38(17-21-18-39(37-36-21)12-4-13-43-22)28(42)20-6-8-25(34-16-20)29(30,31)32/h5-8,15-16,18,24H,3-4,9-14,17H2,1-2H3,(H,33,41)(H,35,40)/t24-/m0/s1
InChIKeyZCGFJWUJLYUEGE-DEOSSOPVSA-N
XLogP3.48
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.70
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione?
The IUPAC name of (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione (CID 135091957) is (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione.
What is the SMILES notation for (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione?
The canonical SMILES for (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione is CSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(C(=O)c2ccc(C(F)(F)F)nc2)CCCNC1=O.
What is the InChIKey of (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione?
The InChIKey is ZCGFJWUJLYUEGE-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H34F3N7O4S/c1-19-5-7-22-15-23(19)26(40)35-24(9-14-44-2)27(41)33-10-3-11-38(17-21-18-39(37-36-21)12-4-13-43-22)28(42)20-6-8-25(34-16-20)29(30,31)32/h5-8,15-16,18,24H,3-4,9-14,17H2,1-2H3,(H,33,41)(H,35,40)/t24-/m0/s1.
What are the key properties of (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione?
(17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione has a molecular weight of 633.70 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-21-methyl-17-(2-methylsulfanylethyl)-11-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-16,19-dione is sourced from PubChem (CID 135091957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).