[3-acetyl-1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]carbamoyl]indolizin-7-yl] N,N-dimethylcarbamate

C27H26FN5O5 — CID 162624721

IUPAC[3-acetyl-1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]carbamoyl]indolizin-7-yl] N,N-dimethylcarbamate
SMILESCC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C4CC4)c3)c2F)c2cc(OC(=O)N(C)C)ccn12
InChIInChI=1S/C27H26FN5O5/c1-15(35)23-11-21(24-10-19(6-7-32(23)24)38-27(37)31(2)3)26(36)30-22-9-16(14-34)8-20(25(22)28)17-12-29-33(13-17)18-4-5-18/h6-13,18,34H,4-5,14H2,1-3H3,(H,30,36)
InChIKeyUMURGYUDULFAPH-UHFFFAOYSA-N
MW519.53 g/mol
LogP4.28
Rot. Bonds7

About [3-acetyl-1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]carbamoyl]indolizin-7-yl] N,N-dimethylcarbamate

[3-acetyl-1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]carbamoyl]indolizin-7-yl] N,N-dimethylcarbamate (PubChem CID 162624721) has the molecular formula C27H26FN5O5 and a molecular weight of 519.53 g/mol. Its IUPAC name is [3-acetyl-1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]carbamoyl]indolizin-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-acetyl-1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]carbamoyl]indolizin-7-yl] N,N-dimethylcarbamate
PubChem CID162624721
Molecular FormulaC27H26FN5O5
Molecular Weight519.53 g/mol
Exact Mass519.19
IUPAC Name[3-acetyl-1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]carbamoyl]indolizin-7-yl] N,N-dimethylcarbamate
SMILESCC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C4CC4)c3)c2F)c2cc(OC(=O)N(C)C)ccn12
InChIInChI=1S/C27H26FN5O5/c1-15(35)23-11-21(24-10-19(6-7-32(23)24)38-27(37)31(2)3)26(36)30-22-9-16(14-34)8-20(25(22)28)17-12-29-33(13-17)18-4-5-18/h6-13,18,34H,4-5,14H2,1-3H3,(H,30,36)
InChIKeyUMURGYUDULFAPH-UHFFFAOYSA-N
XLogP4.28
TPSA118.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]carbamoyl]indolizin-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-acetyl-1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]carbamoyl]indolizin-7-yl] N,N-dimethylcarbamate (CID 162624721) is [3-acetyl-1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]carbamoyl]indolizin-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-acetyl-1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]carbamoyl]indolizin-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-acetyl-1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]carbamoyl]indolizin-7-yl] N,N-dimethylcarbamate is CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C4CC4)c3)c2F)c2cc(OC(=O)N(C)C)ccn12.
What is the InChIKey of [3-acetyl-1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]carbamoyl]indolizin-7-yl] N,N-dimethylcarbamate?
The InChIKey is UMURGYUDULFAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O5/c1-15(35)23-11-21(24-10-19(6-7-32(23)24)38-27(37)31(2)3)26(36)30-22-9-16(14-34)8-20(25(22)28)17-12-29-33(13-17)18-4-5-18/h6-13,18,34H,4-5,14H2,1-3H3,(H,30,36).
What are the key properties of [3-acetyl-1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]carbamoyl]indolizin-7-yl] N,N-dimethylcarbamate?
[3-acetyl-1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]carbamoyl]indolizin-7-yl] N,N-dimethylcarbamate has a molecular weight of 519.53 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[[3-(1-cyclopropylpyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl]carbamoyl]indolizin-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 162624721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).