bis([5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol);methane

C46H56F2N6O2 — CID 165028965

IUPACbis([5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol);methane
SMILESC.C.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2CO)CC1.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2CO)CC1
InChIInChI=1S/2C22H24FN3O.2CH4/c2*1-26-12-8-17(9-13-26)21-19(14-27)20(15-6-10-24-11-7-15)22(25-21)16-2-4-18(23)5-3-16;;/h2*2-7,10-11,17,25,27H,8-9,12-14H2,1H3;2*1H4
InChIKeyMILRJTXIRDFLKY-UHFFFAOYSA-N
MW762.99 g/mol
LogP9.64
Rot. Bonds8

About bis([5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol);methane

bis([5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol);methane (PubChem CID 165028965) has the molecular formula C46H56F2N6O2 and a molecular weight of 762.99 g/mol. Its IUPAC name is bis([5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol);methane.

Molecular Properties

Compound Namebis([5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol);methane
PubChem CID165028965
Molecular FormulaC46H56F2N6O2
Molecular Weight762.99 g/mol
Exact Mass762.44
IUPAC Namebis([5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol);methane
SMILESC.C.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2CO)CC1.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2CO)CC1
InChIInChI=1S/2C22H24FN3O.2CH4/c2*1-26-12-8-17(9-13-26)21-19(14-27)20(15-6-10-24-11-7-15)22(25-21)16-2-4-18(23)5-3-16;;/h2*2-7,10-11,17,25,27H,8-9,12-14H2,1H3;2*1H4
InChIKeyMILRJTXIRDFLKY-UHFFFAOYSA-N
XLogP9.64
TPSA104.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.99
LogP ≤ 59.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol
CID 155235132
[5-(4-fluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol
CID 155235169
5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrole-3-carbaldehyde
CID 155235167
4-[2-(4-fluorophenyl)-4-(methylsulfonylmethyl)-5-piperidin-4-yl-1H-pyrrol-3-yl]pyridine
CID 155235204
1-[2-(1-acetylpiperidin-4-yl)-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]ethanone
CID 164822235
2-[4-[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-indol-6-yl]piperidin-1-yl]ethanol
CID 44565093
4-[5-(1-methylpiperidin-4-yl)-3-pyridin-4-yl-1H-pyrrol-2-yl]phenol
CID 135964363
1-[5-(4-fluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrol-3-yl]ethanone
CID 155235302
(2R,3R)-3-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]-2,4-dimethylmorpholine;methane;sulfane
CID 160800077
4-[5-(1,4-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[4-ethyl-2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;4-[2-(4-fluorophenyl)-5-(1-methylpiperidin-4-yl)-4-(methylsulfonylmethyl)-1H-pyrrol-3-yl]pyridine;1-[5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]-N-methylmethanamine;6-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-3-methyl-3-azabicyclo[3.1.0]hexane;3-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]-8-methyl-8-azabicyclo[3.2.1]octane
CID 164956221
4-[5-cyclopropyl-3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine
CID 22262543
2-[5-cyclopropyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethanol
CID 22037601

Frequently Asked Questions

What is the IUPAC name of bis([5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol);methane?
The IUPAC name of bis([5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol);methane (CID 165028965) is bis([5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol);methane.
What is the SMILES notation for bis([5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol);methane?
The canonical SMILES for bis([5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol);methane is C.C.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2CO)CC1.CN1CCC(c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2CO)CC1.
What is the InChIKey of bis([5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol);methane?
The InChIKey is MILRJTXIRDFLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H24FN3O.2CH4/c2*1-26-12-8-17(9-13-26)21-19(14-27)20(15-6-10-24-11-7-15)22(25-21)16-2-4-18(23)5-3-16;;/h2*2-7,10-11,17,25,27H,8-9,12-14H2,1H3;2*1H4.
What are the key properties of bis([5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol);methane?
bis([5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol);methane has a molecular weight of 762.99 g/mol, XLogP of 9.64, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis([5-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-4-pyridin-4-yl-1H-pyrrol-3-yl]methanol);methane is sourced from PubChem (CID 165028965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).