N-[2-[[7-[[1-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methylamino]ethyl]acetamide

C37H49F2N3O4 — CID 139489860

IUPACN-[2-[[7-[[1-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methylamino]ethyl]acetamide
SMILESCOc1cc(OCC2(OCCCN3CCC(F)(F)C3)C=CC=C(c3ccccc3C)C2C)c2c(c1CNCCNC(C)=O)CCC2
InChIInChI=1S/C37H49F2N3O4/c1-26-10-5-6-11-29(26)30-14-8-15-36(27(30)2,46-21-9-19-42-20-16-37(38,39)24-42)25-45-35-22-34(44-4)33(31-12-7-13-32(31)35)23-40-17-18-41-28(3)43/h5-6,8,10-11,14-15,22,27,40H,7,9,12-13,16-21,23-25H2,1-4H3,(H,41,43)
InChIKeyPXGROFAVKPJNFB-UHFFFAOYSA-N
MW637.81 g/mol
LogP5.87
Rot. Bonds15

About N-[2-[[7-[[1-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methylamino]ethyl]acetamide

N-[2-[[7-[[1-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methylamino]ethyl]acetamide (PubChem CID 139489860) has the molecular formula C37H49F2N3O4 and a molecular weight of 637.81 g/mol. Its IUPAC name is N-[2-[[7-[[1-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[7-[[1-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methylamino]ethyl]acetamide
PubChem CID139489860
Molecular FormulaC37H49F2N3O4
Molecular Weight637.81 g/mol
Exact Mass637.37
IUPAC NameN-[2-[[7-[[1-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methylamino]ethyl]acetamide
SMILESCOc1cc(OCC2(OCCCN3CCC(F)(F)C3)C=CC=C(c3ccccc3C)C2C)c2c(c1CNCCNC(C)=O)CCC2
InChIInChI=1S/C37H49F2N3O4/c1-26-10-5-6-11-29(26)30-14-8-15-36(27(30)2,46-21-9-19-42-20-16-37(38,39)24-42)25-45-35-22-34(44-4)33(31-12-7-13-32(31)35)23-40-17-18-41-28(3)43/h5-6,8,10-11,14-15,22,27,40H,7,9,12-13,16-21,23-25H2,1-4H3,(H,41,43)
InChIKeyPXGROFAVKPJNFB-UHFFFAOYSA-N
XLogP5.87
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.81
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[[7-[[1-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methylamino]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-[[1-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[7-[[1-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methylamino]ethyl]acetamide (CID 139489860) is N-[2-[[7-[[1-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[7-[[1-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[7-[[1-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methylamino]ethyl]acetamide is COc1cc(OCC2(OCCCN3CCC(F)(F)C3)C=CC=C(c3ccccc3C)C2C)c2c(c1CNCCNC(C)=O)CCC2.
What is the InChIKey of N-[2-[[7-[[1-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methylamino]ethyl]acetamide?
The InChIKey is PXGROFAVKPJNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49F2N3O4/c1-26-10-5-6-11-29(26)30-14-8-15-36(27(30)2,46-21-9-19-42-20-16-37(38,39)24-42)25-45-35-22-34(44-4)33(31-12-7-13-32(31)35)23-40-17-18-41-28(3)43/h5-6,8,10-11,14-15,22,27,40H,7,9,12-13,16-21,23-25H2,1-4H3,(H,41,43).
What are the key properties of N-[2-[[7-[[1-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methylamino]ethyl]acetamide?
N-[2-[[7-[[1-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methylamino]ethyl]acetamide has a molecular weight of 637.81 g/mol, XLogP of 5.87, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-[[1-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methylamino]ethyl]acetamide is sourced from PubChem (CID 139489860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).