N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyl-6-methylidenedeca-1,4-dienyl]-4-methyl-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide;propane

C32H44FN3O2 — CID 171555923

IUPACN-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyl-6-methylidenedeca-1,4-dienyl]-4-methyl-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide;propane
SMILESC=C(/C=C(C)\C(=C/C)C(=C\c1cnc(NC(=O)C2CC2F)cc1C)\C(C#N)=C\CC)C(O)CCC.CCC
InChIInChI=1S/C29H36FN3O2.C3H8/c1-7-10-21(16-31)24(23(9-3)19(5)12-20(6)27(34)11-8-2)14-22-17-32-28(13-18(22)4)33-29(35)25-15-26(25)30;1-3-2/h9-10,12-14,17,25-27,34H,6-8,11,15H2,1-5H3,(H,32,33,35);3H2,1-2H3/b19-12-,21-10+,23-9+,24-14+;
InChIKeyZBTDVBCFXRAZSS-DSNGPKOGSA-N
MW521.72 g/mol
LogP7.96
Rot. Bonds11

About N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyl-6-methylidenedeca-1,4-dienyl]-4-methyl-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide;propane

N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyl-6-methylidenedeca-1,4-dienyl]-4-methyl-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide;propane (PubChem CID 171555923) has the molecular formula C32H44FN3O2 and a molecular weight of 521.72 g/mol. Its IUPAC name is N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyl-6-methylidenedeca-1,4-dienyl]-4-methyl-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide;propane.

Molecular Properties

Compound NameN-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyl-6-methylidenedeca-1,4-dienyl]-4-methyl-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide;propane
PubChem CID171555923
Molecular FormulaC32H44FN3O2
Molecular Weight521.72 g/mol
Exact Mass521.34
IUPAC NameN-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyl-6-methylidenedeca-1,4-dienyl]-4-methyl-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide;propane
SMILESC=C(/C=C(C)\C(=C/C)C(=C\c1cnc(NC(=O)C2CC2F)cc1C)\C(C#N)=C\CC)C(O)CCC.CCC
InChIInChI=1S/C29H36FN3O2.C3H8/c1-7-10-21(16-31)24(23(9-3)19(5)12-20(6)27(34)11-8-2)14-22-17-32-28(13-18(22)4)33-29(35)25-15-26(25)30;1-3-2/h9-10,12-14,17,25-27,34H,6-8,11,15H2,1-5H3,(H,32,33,35);3H2,1-2H3/b19-12-,21-10+,23-9+,24-14+;
InChIKeyZBTDVBCFXRAZSS-DSNGPKOGSA-N
XLogP7.96
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyl-6-methylidenedeca-1,4-dienyl]-4-methyl-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide;propane with MolForge

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Related Compounds

N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyldeca-1,4-dienyl]-4-methyl-2-pyridinyl]formamide
CID 171556248
cis-(1S,2S)-2-fluoro-N-[3-[6-[(1S)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-2-methyl-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide
CID 171555797
cis-(1S,2S)-2-fluoro-N-[3-[6-[(1R)-1-hydroxybutyl]-4-methyl-3-pyridinyl]-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide
CID 171555547
2-fluoro-N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]cyclopropane-1-carboxamide
CID 171555953
cis-(1R,2R)-N-[1-cyano-4-[6-(1-hydroxybutyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide
CID 174205794
N-[5-cyclopropyl-7-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenedeca-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide;ethane
CID 171556014
cis-(1R,2R)-N-[1-bromo-4-[6-(1-hydroxybutyl)-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide
CID 175997951
cis-(1R,2R)-2-fluoro-N-[4-[6-[(1R)-1-hydroxybut-3-enyl]-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
CID 170967865
cis-(1R,2R)-N-[4-[6-(1-deuterio-1-hydroxybutyl)-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]-2-fluorocyclopropane-1-carboxamide
CID 175997980
cis-(1R,2R)-2-fluoro-N-[4-[6-[(1R)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-[1,3]oxazolo[4,5-f]isoquinolin-8-yl]cyclopropane-1-carboxamide
CID 170967764
cis-(1S,2S)-2-fluoro-N-[4-[6-[(1R)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-[1,2,4]triazolo[1,5-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
CID 170967871
cis-(1R,2R)-2-fluoro-N-[4-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]imidazo[1,2-a][1,6]naphthyridin-8-yl]cyclopropane-1-carboxamide
CID 170967810

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyl-6-methylidenedeca-1,4-dienyl]-4-methyl-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide;propane?
The IUPAC name of N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyl-6-methylidenedeca-1,4-dienyl]-4-methyl-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide;propane (CID 171555923) is N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyl-6-methylidenedeca-1,4-dienyl]-4-methyl-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide;propane.
What is the SMILES notation for N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyl-6-methylidenedeca-1,4-dienyl]-4-methyl-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide;propane?
The canonical SMILES for N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyl-6-methylidenedeca-1,4-dienyl]-4-methyl-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide;propane is C=C(/C=C(C)\C(=C/C)C(=C\c1cnc(NC(=O)C2CC2F)cc1C)\C(C#N)=C\CC)C(O)CCC.CCC.
What is the InChIKey of N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyl-6-methylidenedeca-1,4-dienyl]-4-methyl-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide;propane?
The InChIKey is ZBTDVBCFXRAZSS-DSNGPKOGSA-N. The full InChI is InChI=1S/C29H36FN3O2.C3H8/c1-7-10-21(16-31)24(23(9-3)19(5)12-20(6)27(34)11-8-2)14-22-17-32-28(13-18(22)4)33-29(35)25-15-26(25)30;1-3-2/h9-10,12-14,17,25-27,34H,6-8,11,15H2,1-5H3,(H,32,33,35);3H2,1-2H3/b19-12-,21-10+,23-9+,24-14+;.
What are the key properties of N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyl-6-methylidenedeca-1,4-dienyl]-4-methyl-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide;propane?
N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyl-6-methylidenedeca-1,4-dienyl]-4-methyl-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide;propane has a molecular weight of 521.72 g/mol, XLogP of 7.96, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1Z,3E,4Z)-2-[(Z)-1-cyanobut-1-enyl]-3-ethylidene-7-hydroxy-4-methyl-6-methylidenedeca-1,4-dienyl]-4-methyl-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide;propane is sourced from PubChem (CID 171555923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).