4-[4-[4-[4-(1,1-difluorobut-3-enyl)-3-ethyl-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-1-yl]-1-methyl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-6-yl]benzonitrile

C37H40F2N6O+2 — CID 123310890

IUPAC4-[4-[4-[4-(1,1-difluorobut-3-enyl)-3-ethyl-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-1-yl]-1-methyl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-6-yl]benzonitrile
SMILESC=CCC(F)(F)c1c(-c2ccc(OC)cc2)[nH]c(C2CC[N+](C)(c3nc[n+](C)c4[nH]c(-c5ccc(C#N)cc5)cc34)CC2)c1CC
InChIInChI=1S/C37H39F2N6O/c1-6-18-37(38,39)32-29(7-2)33(43-34(32)26-12-14-28(46-5)15-13-26)27-16-19-45(4,20-17-27)36-30-21-31(42-35(30)44(3)23-41-36)25-10-8-24(22-40)9-11-25/h6,8-15,21,23,27,43H,1,7,16-20H2,2-5H3/q+1/p+1
InChIKeyLYHFCQBOHAHVRR-UHFFFAOYSA-O
MW622.76 g/mol
LogP7.67
Rot. Bonds9

About 4-[4-[4-[4-(1,1-difluorobut-3-enyl)-3-ethyl-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-1-yl]-1-methyl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-6-yl]benzonitrile

4-[4-[4-[4-(1,1-difluorobut-3-enyl)-3-ethyl-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-1-yl]-1-methyl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-6-yl]benzonitrile (PubChem CID 123310890) has the molecular formula C37H40F2N6O+2 and a molecular weight of 622.76 g/mol. Its IUPAC name is 4-[4-[4-[4-(1,1-difluorobut-3-enyl)-3-ethyl-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-1-yl]-1-methyl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-(1,1-difluorobut-3-enyl)-3-ethyl-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-1-yl]-1-methyl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-6-yl]benzonitrile
PubChem CID123310890
Molecular FormulaC37H40F2N6O+2
Molecular Weight622.76 g/mol
Exact Mass622.32
IUPAC Name4-[4-[4-[4-(1,1-difluorobut-3-enyl)-3-ethyl-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-1-yl]-1-methyl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-6-yl]benzonitrile
SMILESC=CCC(F)(F)c1c(-c2ccc(OC)cc2)[nH]c(C2CC[N+](C)(c3nc[n+](C)c4[nH]c(-c5ccc(C#N)cc5)cc34)CC2)c1CC
InChIInChI=1S/C37H39F2N6O/c1-6-18-37(38,39)32-29(7-2)33(43-34(32)26-12-14-28(46-5)15-13-26)27-16-19-45(4,20-17-27)36-30-21-31(42-35(30)44(3)23-41-36)25-10-8-24(22-40)9-11-25/h6,8-15,21,23,27,43H,1,7,16-20H2,2-5H3/q+1/p+1
InChIKeyLYHFCQBOHAHVRR-UHFFFAOYSA-O
XLogP7.67
TPSA81.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[4-[4-[4-(1,1-difluorobut-3-enyl)-3-ethyl-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-1-yl]-1-methyl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-6-yl]benzonitrile with MolForge

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Related Compounds

(r)-6-(4-Methoxyphenyl)-n-(1-phenylethyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53759588
6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162648476
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-7-methoxy-5H-pyrimido[5,4-b]indole
CID 11327691
4-(4-(Trifluoromethoxy)benzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-piperidin-4-amine
CID 24992842
6-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58603344
4-(5-fluoro-2-methoxyphenyl)-6-(piperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 86271754
4-(4-Fluoro-2-methoxyphenyl)-2-(4-piperidinyl)-1H-pyrrolo[2,3-b]pyridine
CID 90412502
4-(4-fluoro-2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90412915
4-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206345
4-[5-(5-methoxy-1H-indol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206869
4-[5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129207000
6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 152823920

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(1,1-difluorobut-3-enyl)-3-ethyl-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-1-yl]-1-methyl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-6-yl]benzonitrile?
The IUPAC name of 4-[4-[4-[4-(1,1-difluorobut-3-enyl)-3-ethyl-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-1-yl]-1-methyl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-6-yl]benzonitrile (CID 123310890) is 4-[4-[4-[4-(1,1-difluorobut-3-enyl)-3-ethyl-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-1-yl]-1-methyl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-6-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-(1,1-difluorobut-3-enyl)-3-ethyl-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-1-yl]-1-methyl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-6-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-[4-(1,1-difluorobut-3-enyl)-3-ethyl-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-1-yl]-1-methyl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-6-yl]benzonitrile is C=CCC(F)(F)c1c(-c2ccc(OC)cc2)[nH]c(C2CC[N+](C)(c3nc[n+](C)c4[nH]c(-c5ccc(C#N)cc5)cc34)CC2)c1CC.
What is the InChIKey of 4-[4-[4-[4-(1,1-difluorobut-3-enyl)-3-ethyl-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-1-yl]-1-methyl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-6-yl]benzonitrile?
The InChIKey is LYHFCQBOHAHVRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H39F2N6O/c1-6-18-37(38,39)32-29(7-2)33(43-34(32)26-12-14-28(46-5)15-13-26)27-16-19-45(4,20-17-27)36-30-21-31(42-35(30)44(3)23-41-36)25-10-8-24(22-40)9-11-25/h6,8-15,21,23,27,43H,1,7,16-20H2,2-5H3/q+1/p+1.
What are the key properties of 4-[4-[4-[4-(1,1-difluorobut-3-enyl)-3-ethyl-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-1-yl]-1-methyl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-6-yl]benzonitrile?
4-[4-[4-[4-(1,1-difluorobut-3-enyl)-3-ethyl-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-1-yl]-1-methyl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-6-yl]benzonitrile has a molecular weight of 622.76 g/mol, XLogP of 7.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(1,1-difluorobut-3-enyl)-3-ethyl-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]-1-methylpiperidin-1-ium-1-yl]-1-methyl-7H-pyrrolo[2,3-d]pyrimidin-1-ium-6-yl]benzonitrile is sourced from PubChem (CID 123310890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).