2-[(3,4-difluorophenyl)methylcarbamoyl]-4-methoxycarbonylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid

C18H13F2N3O5 — CID 59460850

IUPAC2-[(3,4-difluorophenyl)methylcarbamoyl]-4-methoxycarbonylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)O)ccn12
InChIInChI=1S/C18H13F2N3O5/c1-28-18(27)14-7-13(22-15-10(17(25)26)4-5-23(14)15)16(24)21-8-9-2-3-11(19)12(20)6-9/h2-7H,8H2,1H3,(H,21,24)(H,25,26)
InChIKeyISSMQJRUKKETJI-UHFFFAOYSA-N
MW389.31 g/mol
LogP2.03
Rot. Bonds5

About 2-[(3,4-difluorophenyl)methylcarbamoyl]-4-methoxycarbonylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid

2-[(3,4-difluorophenyl)methylcarbamoyl]-4-methoxycarbonylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid (PubChem CID 59460850) has the molecular formula C18H13F2N3O5 and a molecular weight of 389.31 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methylcarbamoyl]-4-methoxycarbonylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methylcarbamoyl]-4-methoxycarbonylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid
PubChem CID59460850
Molecular FormulaC18H13F2N3O5
Molecular Weight389.31 g/mol
Exact Mass389.08
IUPAC Name2-[(3,4-difluorophenyl)methylcarbamoyl]-4-methoxycarbonylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)O)ccn12
InChIInChI=1S/C18H13F2N3O5/c1-28-18(27)14-7-13(22-15-10(17(25)26)4-5-23(14)15)16(24)21-8-9-2-3-11(19)12(20)6-9/h2-7H,8H2,1H3,(H,21,24)(H,25,26)
InChIKeyISSMQJRUKKETJI-UHFFFAOYSA-N
XLogP2.03
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-[2-(dipropylamino)-2-oxoethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxylate
CID 10739343
Methyl 1-benzyl-5-(cyclohexylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26228669
6-[[1-[4-(Cyclohexylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylic acid
CID 141523058
6-[[1-[4-(Hexylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylic acid
CID 141523067
6-[[1-[4-(Heptylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylic acid
CID 141523069
6-[[1-[4-(4-Ethylanilino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylic acid
CID 141523076
6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-pyrimidin-2-ylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 71695881
6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 71695936
8-N-[(1R)-1-pyrimidin-2-ylpropyl]-6-N-[(1R)-1-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 71695940
6-N-[(1R)-1-(4-fluorophenyl)ethyl]-8-N-[(1S)-1-pyrimidin-2-ylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 71696002
8-N-[(1R)-1-phenylpropyl]-6-N-(pyrimidin-2-ylmethyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 89733880
6-N-[(1R)-1-phenylpropyl]-8-N-[(1R)-1-pyrimidin-2-ylpropyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 89733889

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methylcarbamoyl]-4-methoxycarbonylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid?
The IUPAC name of 2-[(3,4-difluorophenyl)methylcarbamoyl]-4-methoxycarbonylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid (CID 59460850) is 2-[(3,4-difluorophenyl)methylcarbamoyl]-4-methoxycarbonylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methylcarbamoyl]-4-methoxycarbonylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid?
The canonical SMILES for 2-[(3,4-difluorophenyl)methylcarbamoyl]-4-methoxycarbonylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid is COC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)O)ccn12.
What is the InChIKey of 2-[(3,4-difluorophenyl)methylcarbamoyl]-4-methoxycarbonylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid?
The InChIKey is ISSMQJRUKKETJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O5/c1-28-18(27)14-7-13(22-15-10(17(25)26)4-5-23(14)15)16(24)21-8-9-2-3-11(19)12(20)6-9/h2-7H,8H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 2-[(3,4-difluorophenyl)methylcarbamoyl]-4-methoxycarbonylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid?
2-[(3,4-difluorophenyl)methylcarbamoyl]-4-methoxycarbonylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid has a molecular weight of 389.31 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methylcarbamoyl]-4-methoxycarbonylpyrrolo[1,2-a]pyrimidine-8-carboxylic acid is sourced from PubChem (CID 59460850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).