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

C24H24FN5O3 — CID 89469533

IUPAC2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[1-ethyl-3-(4-fluoro-2-methoxyphenyl)pyrazol-5-yl]carbamate
SMILESCCn1nc(-c2ccc(F)cc2OC)cc1NC(=O)OCc1ccc2c(c1)nc1n2CCC1
InChIInChI=1S/C24H24FN5O3/c1-3-30-23(13-18(28-30)17-8-7-16(25)12-21(17)32-2)27-24(31)33-14-15-6-9-20-19(11-15)26-22-5-4-10-29(20)22/h6-9,11-13H,3-5,10,14H2,1-2H3,(H,27,31)
InChIKeyKZZBDMWLQLHWNR-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.76
Rot. Bonds6

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

2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[1-ethyl-3-(4-fluoro-2-methoxyphenyl)pyrazol-5-yl]carbamate (PubChem CID 89469533) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[1-ethyl-3-(4-fluoro-2-methoxyphenyl)pyrazol-5-yl]carbamate.

Molecular Properties

Compound Name2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[1-ethyl-3-(4-fluoro-2-methoxyphenyl)pyrazol-5-yl]carbamate
PubChem CID89469533
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[1-ethyl-3-(4-fluoro-2-methoxyphenyl)pyrazol-5-yl]carbamate
SMILESCCn1nc(-c2ccc(F)cc2OC)cc1NC(=O)OCc1ccc2c(c1)nc1n2CCC1
InChIInChI=1S/C24H24FN5O3/c1-3-30-23(13-18(28-30)17-8-7-16(25)12-21(17)32-2)27-24(31)33-14-15-6-9-20-19(11-15)26-22-5-4-10-29(20)22/h6-9,11-13H,3-5,10,14H2,1-2H3,(H,27,31)
InChIKeyKZZBDMWLQLHWNR-UHFFFAOYSA-N
XLogP4.76
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.76
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-[1-ethyl-3-(4-fluoro-2-methoxyphenyl)pyrazol-5-yl]carbamate?
The IUPAC name of 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[1-ethyl-3-(4-fluoro-2-methoxyphenyl)pyrazol-5-yl]carbamate (CID 89469533) is 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[1-ethyl-3-(4-fluoro-2-methoxyphenyl)pyrazol-5-yl]carbamate.
What is the SMILES notation for 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[1-ethyl-3-(4-fluoro-2-methoxyphenyl)pyrazol-5-yl]carbamate?
The canonical SMILES for 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[1-ethyl-3-(4-fluoro-2-methoxyphenyl)pyrazol-5-yl]carbamate is CCn1nc(-c2ccc(F)cc2OC)cc1NC(=O)OCc1ccc2c(c1)nc1n2CCC1.
What is the InChIKey of 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[1-ethyl-3-(4-fluoro-2-methoxyphenyl)pyrazol-5-yl]carbamate?
The InChIKey is KZZBDMWLQLHWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-3-30-23(13-18(28-30)17-8-7-16(25)12-21(17)32-2)27-24(31)33-14-15-6-9-20-19(11-15)26-22-5-4-10-29(20)22/h6-9,11-13H,3-5,10,14H2,1-2H3,(H,27,31).
What are the key properties of 2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[1-ethyl-3-(4-fluoro-2-methoxyphenyl)pyrazol-5-yl]carbamate?
2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-ylmethyl N-[1-ethyl-3-(4-fluoro-2-methoxyphenyl)pyrazol-5-yl]carbamate has a molecular weight of 449.49 g/mol, XLogP of 4.76, 6 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-[1-ethyl-3-(4-fluoro-2-methoxyphenyl)pyrazol-5-yl]carbamate is sourced from PubChem (CID 89469533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).