(4S,4aS,7S,8Z,8aR)-7-[(5S)-5-[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-2,5,8,8-tetramethylundecan-2-yl]-4,7,8a-trimethyl-3-oxo-8-(2-oxopropylidene)-4,4a,5,6-tetrahydronaphthalene-2-carbonitrile

C39H60F2N2O3 — CID 118963548

IUPAC(4S,4aS,7S,8Z,8aR)-7-[(5S)-5-[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-2,5,8,8-tetramethylundecan-2-yl]-4,7,8a-trimethyl-3-oxo-8-(2-oxopropylidene)-4,4a,5,6-tetrahydronaphthalene-2-carbonitrile
SMILESCCCC(C)(C)CC[C@](C)(CCC(=O)N1CCC(F)(F)C1)CCC(C)(C)[C@]1(C)CC[C@H]2[C@H](C)C(=O)C(C#N)=C[C@]2(C)/C1=C/C(C)=O
InChIInChI=1S/C39H60F2N2O3/c1-11-14-34(4,5)17-19-36(8,15-13-32(45)43-22-21-39(40,41)26-43)20-18-35(6,7)38(10)16-12-30-28(3)33(46)29(25-42)24-37(30,9)31(38)23-27(2)44/h23-24,28,30H,11-22,26H2,1-10H3/b31-23-/t28-,30-,36-,37-,38+/m0/s1
InChIKeyOLINMWBEVFRKMZ-APESUFSPSA-N
MW642.92 g/mol
LogP9.66
Rot. Bonds13

About (4S,4aS,7S,8Z,8aR)-7-[(5S)-5-[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-2,5,8,8-tetramethylundecan-2-yl]-4,7,8a-trimethyl-3-oxo-8-(2-oxopropylidene)-4,4a,5,6-tetrahydronaphthalene-2-carbonitrile

(4S,4aS,7S,8Z,8aR)-7-[(5S)-5-[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-2,5,8,8-tetramethylundecan-2-yl]-4,7,8a-trimethyl-3-oxo-8-(2-oxopropylidene)-4,4a,5,6-tetrahydronaphthalene-2-carbonitrile (PubChem CID 118963548) has the molecular formula C39H60F2N2O3 and a molecular weight of 642.92 g/mol. Its IUPAC name is (4S,4aS,7S,8Z,8aR)-7-[(5S)-5-[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-2,5,8,8-tetramethylundecan-2-yl]-4,7,8a-trimethyl-3-oxo-8-(2-oxopropylidene)-4,4a,5,6-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name(4S,4aS,7S,8Z,8aR)-7-[(5S)-5-[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-2,5,8,8-tetramethylundecan-2-yl]-4,7,8a-trimethyl-3-oxo-8-(2-oxopropylidene)-4,4a,5,6-tetrahydronaphthalene-2-carbonitrile
PubChem CID118963548
Molecular FormulaC39H60F2N2O3
Molecular Weight642.92 g/mol
Exact Mass642.46
IUPAC Name(4S,4aS,7S,8Z,8aR)-7-[(5S)-5-[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-2,5,8,8-tetramethylundecan-2-yl]-4,7,8a-trimethyl-3-oxo-8-(2-oxopropylidene)-4,4a,5,6-tetrahydronaphthalene-2-carbonitrile
SMILESCCCC(C)(C)CC[C@](C)(CCC(=O)N1CCC(F)(F)C1)CCC(C)(C)[C@]1(C)CC[C@H]2[C@H](C)C(=O)C(C#N)=C[C@]2(C)/C1=C/C(C)=O
InChIInChI=1S/C39H60F2N2O3/c1-11-14-34(4,5)17-19-36(8,15-13-32(45)43-22-21-39(40,41)26-43)20-18-35(6,7)38(10)16-12-30-28(3)33(46)29(25-42)24-37(30,9)31(38)23-27(2)44/h23-24,28,30H,11-22,26H2,1-10H3/b31-23-/t28-,30-,36-,37-,38+/m0/s1
InChIKeyOLINMWBEVFRKMZ-APESUFSPSA-N
XLogP9.66
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.92
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S,4aS,7S,8Z,8aR)-7-[(5S)-5-[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-2,5,8,8-tetramethylundecan-2-yl]-4,7,8a-trimethyl-3-oxo-8-(2-oxopropylidene)-4,4a,5,6-tetrahydronaphthalene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7S,8Z,8aR)-7-[(5S)-5-[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-2,5,8,8-tetramethylundecan-2-yl]-4,7,8a-trimethyl-3-oxo-8-(2-oxopropylidene)-4,4a,5,6-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of (4S,4aS,7S,8Z,8aR)-7-[(5S)-5-[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-2,5,8,8-tetramethylundecan-2-yl]-4,7,8a-trimethyl-3-oxo-8-(2-oxopropylidene)-4,4a,5,6-tetrahydronaphthalene-2-carbonitrile (CID 118963548) is (4S,4aS,7S,8Z,8aR)-7-[(5S)-5-[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-2,5,8,8-tetramethylundecan-2-yl]-4,7,8a-trimethyl-3-oxo-8-(2-oxopropylidene)-4,4a,5,6-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for (4S,4aS,7S,8Z,8aR)-7-[(5S)-5-[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-2,5,8,8-tetramethylundecan-2-yl]-4,7,8a-trimethyl-3-oxo-8-(2-oxopropylidene)-4,4a,5,6-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for (4S,4aS,7S,8Z,8aR)-7-[(5S)-5-[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-2,5,8,8-tetramethylundecan-2-yl]-4,7,8a-trimethyl-3-oxo-8-(2-oxopropylidene)-4,4a,5,6-tetrahydronaphthalene-2-carbonitrile is CCCC(C)(C)CC[C@](C)(CCC(=O)N1CCC(F)(F)C1)CCC(C)(C)[C@]1(C)CC[C@H]2[C@H](C)C(=O)C(C#N)=C[C@]2(C)/C1=C/C(C)=O.
What is the InChIKey of (4S,4aS,7S,8Z,8aR)-7-[(5S)-5-[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-2,5,8,8-tetramethylundecan-2-yl]-4,7,8a-trimethyl-3-oxo-8-(2-oxopropylidene)-4,4a,5,6-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is OLINMWBEVFRKMZ-APESUFSPSA-N. The full InChI is InChI=1S/C39H60F2N2O3/c1-11-14-34(4,5)17-19-36(8,15-13-32(45)43-22-21-39(40,41)26-43)20-18-35(6,7)38(10)16-12-30-28(3)33(46)29(25-42)24-37(30,9)31(38)23-27(2)44/h23-24,28,30H,11-22,26H2,1-10H3/b31-23-/t28-,30-,36-,37-,38+/m0/s1.
What are the key properties of (4S,4aS,7S,8Z,8aR)-7-[(5S)-5-[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-2,5,8,8-tetramethylundecan-2-yl]-4,7,8a-trimethyl-3-oxo-8-(2-oxopropylidene)-4,4a,5,6-tetrahydronaphthalene-2-carbonitrile?
(4S,4aS,7S,8Z,8aR)-7-[(5S)-5-[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-2,5,8,8-tetramethylundecan-2-yl]-4,7,8a-trimethyl-3-oxo-8-(2-oxopropylidene)-4,4a,5,6-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 642.92 g/mol, XLogP of 9.66, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7S,8Z,8aR)-7-[(5S)-5-[3-(3,3-difluoropyrrolidin-1-yl)-3-oxopropyl]-2,5,8,8-tetramethylundecan-2-yl]-4,7,8a-trimethyl-3-oxo-8-(2-oxopropylidene)-4,4a,5,6-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 118963548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).