tert-butyl 2-[(6-fluoro-3-pyridinyl)-hydroxymethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrole-1-carboxylate

C24H25FN2O5 — CID 118003338

IUPACtert-butyl 2-[(6-fluoro-3-pyridinyl)-hydroxymethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrole-1-carboxylate
SMILESCOC(=O)c1ccc(Cc2ccc(C(O)c3ccc(F)nc3)n2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H25FN2O5/c1-24(2,3)32-23(30)27-18(13-15-5-7-16(8-6-15)22(29)31-4)10-11-19(27)21(28)17-9-12-20(25)26-14-17/h5-12,14,21,28H,13H2,1-4H3
InChIKeyISIUZMFSIYAKPO-UHFFFAOYSA-N
MW440.47 g/mol
LogP4.26
Rot. Bonds5

About tert-butyl 2-[(6-fluoro-3-pyridinyl)-hydroxymethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrole-1-carboxylate

tert-butyl 2-[(6-fluoro-3-pyridinyl)-hydroxymethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrole-1-carboxylate (PubChem CID 118003338) has the molecular formula C24H25FN2O5 and a molecular weight of 440.47 g/mol. Its IUPAC name is tert-butyl 2-[(6-fluoro-3-pyridinyl)-hydroxymethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(6-fluoro-3-pyridinyl)-hydroxymethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrole-1-carboxylate
PubChem CID118003338
Molecular FormulaC24H25FN2O5
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Nametert-butyl 2-[(6-fluoro-3-pyridinyl)-hydroxymethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrole-1-carboxylate
SMILESCOC(=O)c1ccc(Cc2ccc(C(O)c3ccc(F)nc3)n2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H25FN2O5/c1-24(2,3)32-23(30)27-18(13-15-5-7-16(8-6-15)22(29)31-4)10-11-19(27)21(28)17-9-12-20(25)26-14-17/h5-12,14,21,28H,13H2,1-4H3
InChIKeyISIUZMFSIYAKPO-UHFFFAOYSA-N
XLogP4.26
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Vertilecanin A
CID 10263201
methyl 5-[(R)-hydroxy(phenyl)methyl]pyridine-2-carboxylate
CID 10657848
4-[(5-fluoro-2-pyridinyl)methoxy]-1-[2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one
CID 91759551
methyl 5-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-3-carboxylate
CID 168273367
Methyl 4-[5-(hydroxymethyl)pyridin-2-yl]benzoate
CID 66545096
methyl 4-((2-hydroxy-2-(1-methyl-1H-pyrrol-2-yl)ethyl)carbamoyl)benzoate
CID 71781587
5-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]pyridine-3-carboxylic acid
CID 168291890
methyl 4-[3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-5-oxo-1-[(pyridin-4-yl)methyl]-2,5-dihydro-1H-pyrrol-2-yl]benzoate
CID 3856590
methyl 4-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate
CID 5940801
Methyl 4-[3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-5-oxo-1-(3-pyridinylmethyl)-2,5-dihydro-1H-pyrrol-2-YL]benzoate
CID 16429474
1-(4-methylbenzyl)-4-(4-pyridyl)-1H-pyrrole-2-carboxylic acid
CID 91904107
methyl p-[N-(R)-2-hydroxy-2-(1-methyl-3-indolyl)ethylcarbamoyl]benzoate
CID 97414046

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6-fluoro-3-pyridinyl)-hydroxymethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(6-fluoro-3-pyridinyl)-hydroxymethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrole-1-carboxylate (CID 118003338) is tert-butyl 2-[(6-fluoro-3-pyridinyl)-hydroxymethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(6-fluoro-3-pyridinyl)-hydroxymethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(6-fluoro-3-pyridinyl)-hydroxymethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrole-1-carboxylate is COC(=O)c1ccc(Cc2ccc(C(O)c3ccc(F)nc3)n2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[(6-fluoro-3-pyridinyl)-hydroxymethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrole-1-carboxylate?
The InChIKey is ISIUZMFSIYAKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O5/c1-24(2,3)32-23(30)27-18(13-15-5-7-16(8-6-15)22(29)31-4)10-11-19(27)21(28)17-9-12-20(25)26-14-17/h5-12,14,21,28H,13H2,1-4H3.
What are the key properties of tert-butyl 2-[(6-fluoro-3-pyridinyl)-hydroxymethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrole-1-carboxylate?
tert-butyl 2-[(6-fluoro-3-pyridinyl)-hydroxymethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrole-1-carboxylate has a molecular weight of 440.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6-fluoro-3-pyridinyl)-hydroxymethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrole-1-carboxylate is sourced from PubChem (CID 118003338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).