2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-yl]carbamate

C23H22FN5O3 — CID 89469708

IUPAC2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-yl]carbamate
SMILESCOc1cc(F)ccc1-c1cc(NC(=O)OCc2ccc3c(c2)nc2n3CCC2)n(C)n1
InChIInChI=1S/C23H22FN5O3/c1-28-22(12-17(27-28)16-7-6-15(24)11-20(16)31-2)26-23(30)32-13-14-5-8-19-18(10-14)25-21-4-3-9-29(19)21/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,26,30)
InChIKeyVNSLMCAYMCRHSR-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.28
Rot. Bonds5

About 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-yl]carbamate

2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-yl]carbamate (PubChem CID 89469708) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Name2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-yl]carbamate
PubChem CID89469708
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-yl]carbamate
SMILESCOc1cc(F)ccc1-c1cc(NC(=O)OCc2ccc3c(c2)nc2n3CCC2)n(C)n1
InChIInChI=1S/C23H22FN5O3/c1-28-22(12-17(27-28)16-7-6-15(24)11-20(16)31-2)26-23(30)32-13-14-5-8-19-18(10-14)25-21-4-3-9-29(19)21/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,26,30)
InChIKeyVNSLMCAYMCRHSR-UHFFFAOYSA-N
XLogP4.28
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-yl]carbamate?
The IUPAC name of 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-yl]carbamate (CID 89469708) is 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-yl]carbamate.
What is the SMILES notation for 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-yl]carbamate?
The canonical SMILES for 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-yl]carbamate is COc1cc(F)ccc1-c1cc(NC(=O)OCc2ccc3c(c2)nc2n3CCC2)n(C)n1.
What is the InChIKey of 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-yl]carbamate?
The InChIKey is VNSLMCAYMCRHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-28-22(12-17(27-28)16-7-6-15(24)11-20(16)31-2)26-23(30)32-13-14-5-8-19-18(10-14)25-21-4-3-9-29(19)21/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,26,30).
What are the key properties of 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-yl]carbamate?
2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-yl]carbamate has a molecular weight of 435.46 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazol-5-yl]carbamate is sourced from PubChem (CID 89469708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).