(2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate

C23H25FN4O4 — CID 123630893

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate
SMILESCc1cc(-c2ccc(CN3CCN(C(=O)On4c(O)ccc4O)CC3)c(F)c2)cc(C)n1
InChIInChI=1S/C23H25FN4O4/c1-15-11-19(12-16(2)25-15)17-3-4-18(20(24)13-17)14-26-7-9-27(10-8-26)23(31)32-28-21(29)5-6-22(28)30/h3-6,11-13,29-30H,7-10,14H2,1-2H3
InChIKeyOGPXPPLRIROMCY-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.08
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate

(2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate (PubChem CID 123630893) has the molecular formula C23H25FN4O4 and a molecular weight of 440.48 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate
PubChem CID123630893
Molecular FormulaC23H25FN4O4
Molecular Weight440.48 g/mol
Exact Mass440.19
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate
SMILESCc1cc(-c2ccc(CN3CCN(C(=O)On4c(O)ccc4O)CC3)c(F)c2)cc(C)n1
InChIInChI=1S/C23H25FN4O4/c1-15-11-19(12-16(2)25-15)17-3-4-18(20(24)13-17)14-26-7-9-27(10-8-26)23(31)32-28-21(29)5-6-22(28)30/h3-6,11-13,29-30H,7-10,14H2,1-2H3
InChIKeyOGPXPPLRIROMCY-UHFFFAOYSA-N
XLogP3.08
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate
CID 123766258
(2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 123424906
(2,5-dihydroxypyrrol-1-yl) 4-[(4-bromo-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 123192737
(2,5-dihydroxypyrrol-1-yl) 4-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 123553841
4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
(2,5-dihydroxypyrrol-1-yl) 4-[[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 123446772
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 103760545
2-amino-5-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 146427017
ethyl 4-[(2,6-dichloro-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 107260719
ethyl 4-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]piperazine-1-carboxylate
CID 25285258

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate (CID 123630893) is (2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate is Cc1cc(-c2ccc(CN3CCN(C(=O)On4c(O)ccc4O)CC3)c(F)c2)cc(C)n1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate?
The InChIKey is OGPXPPLRIROMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4/c1-15-11-19(12-16(2)25-15)17-3-4-18(20(24)13-17)14-26-7-9-27(10-8-26)23(31)32-28-21(29)5-6-22(28)30/h3-6,11-13,29-30H,7-10,14H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate has a molecular weight of 440.48 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123630893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).