N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)sulfanyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-[[2-(propylideneamino)-5-(trifluoromethyl)phenyl]methylamino]acetamide

C30H38F3N5O2S — CID 143453624

IUPACN-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)sulfanyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-[[2-(propylideneamino)-5-(trifluoromethyl)phenyl]methylamino]acetamide
SMILESCC/C=N/c1ccc(C(F)(F)F)cc1CNCC(=O)NC1CN(C2CCOC2)C[C@@H]1SC1CCc2cc(C)ncc21
InChIInChI=1S/C30H38F3N5O2S/c1-3-9-35-25-6-5-22(30(31,32)33)12-21(25)13-34-15-29(39)37-26-16-38(23-8-10-40-18-23)17-28(26)41-27-7-4-20-11-19(2)36-14-24(20)27/h5-6,9,11-12,14,23,26-28,34H,3-4,7-8,10,13,15-18H2,1-2H3,(H,37,39)/b35-9+/t23?,26?,27?,28-/m0/s1
InChIKeyXUZDTDXUSNTKBL-YZQSOJRUSA-N
MW589.73 g/mol
LogP4.99
Rot. Bonds10

About N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)sulfanyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-[[2-(propylideneamino)-5-(trifluoromethyl)phenyl]methylamino]acetamide

N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)sulfanyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-[[2-(propylideneamino)-5-(trifluoromethyl)phenyl]methylamino]acetamide (PubChem CID 143453624) has the molecular formula C30H38F3N5O2S and a molecular weight of 589.73 g/mol. Its IUPAC name is N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)sulfanyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-[[2-(propylideneamino)-5-(trifluoromethyl)phenyl]methylamino]acetamide.

Molecular Properties

Compound NameN-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)sulfanyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-[[2-(propylideneamino)-5-(trifluoromethyl)phenyl]methylamino]acetamide
PubChem CID143453624
Molecular FormulaC30H38F3N5O2S
Molecular Weight589.73 g/mol
Exact Mass589.27
IUPAC NameN-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)sulfanyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-[[2-(propylideneamino)-5-(trifluoromethyl)phenyl]methylamino]acetamide
SMILESCC/C=N/c1ccc(C(F)(F)F)cc1CNCC(=O)NC1CN(C2CCOC2)C[C@@H]1SC1CCc2cc(C)ncc21
InChIInChI=1S/C30H38F3N5O2S/c1-3-9-35-25-6-5-22(30(31,32)33)12-21(25)13-34-15-29(39)37-26-16-38(23-8-10-40-18-23)17-28(26)41-27-7-4-20-11-19(2)36-14-24(20)27/h5-6,9,11-12,14,23,26-28,34H,3-4,7-8,10,13,15-18H2,1-2H3,(H,37,39)/b35-9+/t23?,26?,27?,28-/m0/s1
InChIKeyXUZDTDXUSNTKBL-YZQSOJRUSA-N
XLogP4.99
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.73
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)sulfanyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-[[2-(propylideneamino)-5-(trifluoromethyl)phenyl]methylamino]acetamide?
The IUPAC name of N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)sulfanyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-[[2-(propylideneamino)-5-(trifluoromethyl)phenyl]methylamino]acetamide (CID 143453624) is N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)sulfanyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-[[2-(propylideneamino)-5-(trifluoromethyl)phenyl]methylamino]acetamide.
What is the SMILES notation for N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)sulfanyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-[[2-(propylideneamino)-5-(trifluoromethyl)phenyl]methylamino]acetamide?
The canonical SMILES for N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)sulfanyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-[[2-(propylideneamino)-5-(trifluoromethyl)phenyl]methylamino]acetamide is CC/C=N/c1ccc(C(F)(F)F)cc1CNCC(=O)NC1CN(C2CCOC2)C[C@@H]1SC1CCc2cc(C)ncc21.
What is the InChIKey of N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)sulfanyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-[[2-(propylideneamino)-5-(trifluoromethyl)phenyl]methylamino]acetamide?
The InChIKey is XUZDTDXUSNTKBL-YZQSOJRUSA-N. The full InChI is InChI=1S/C30H38F3N5O2S/c1-3-9-35-25-6-5-22(30(31,32)33)12-21(25)13-34-15-29(39)37-26-16-38(23-8-10-40-18-23)17-28(26)41-27-7-4-20-11-19(2)36-14-24(20)27/h5-6,9,11-12,14,23,26-28,34H,3-4,7-8,10,13,15-18H2,1-2H3,(H,37,39)/b35-9+/t23?,26?,27?,28-/m0/s1.
What are the key properties of N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)sulfanyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-[[2-(propylideneamino)-5-(trifluoromethyl)phenyl]methylamino]acetamide?
N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)sulfanyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-[[2-(propylideneamino)-5-(trifluoromethyl)phenyl]methylamino]acetamide has a molecular weight of 589.73 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)sulfanyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-[[2-(propylideneamino)-5-(trifluoromethyl)phenyl]methylamino]acetamide is sourced from PubChem (CID 143453624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).