3-chloro-N-[3-[2-(difluoromethyl)-5-fluorophenyl]-6-(2-hydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]indolizine-1-carboxamide

C27H21ClF3N3O3 — CID 176619247

IUPAC3-chloro-N-[3-[2-(difluoromethyl)-5-fluorophenyl]-6-(2-hydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]indolizine-1-carboxamide
SMILESCC(C)(O)c1cc(NC(=O)c2cc(Cl)n3ccccc23)c2c(c1)C(=O)NC2c1cc(F)ccc1C(F)F
InChIInChI=1S/C27H21ClF3N3O3/c1-27(2,37)13-9-18-22(23(33-26(18)36)16-11-14(29)6-7-15(16)24(30)31)19(10-13)32-25(35)17-12-21(28)34-8-4-3-5-20(17)34/h3-12,23-24,37H,1-2H3,(H,32,35)(H,33,36)
InChIKeyOQBSSFMHFYJUNA-UHFFFAOYSA-N
MW527.93 g/mol
LogP5.98
Rot. Bonds5

About 3-chloro-N-[3-[2-(difluoromethyl)-5-fluorophenyl]-6-(2-hydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]indolizine-1-carboxamide

3-chloro-N-[3-[2-(difluoromethyl)-5-fluorophenyl]-6-(2-hydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]indolizine-1-carboxamide (PubChem CID 176619247) has the molecular formula C27H21ClF3N3O3 and a molecular weight of 527.93 g/mol. Its IUPAC name is 3-chloro-N-[3-[2-(difluoromethyl)-5-fluorophenyl]-6-(2-hydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]indolizine-1-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-[2-(difluoromethyl)-5-fluorophenyl]-6-(2-hydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]indolizine-1-carboxamide
PubChem CID176619247
Molecular FormulaC27H21ClF3N3O3
Molecular Weight527.93 g/mol
Exact Mass527.12
IUPAC Name3-chloro-N-[3-[2-(difluoromethyl)-5-fluorophenyl]-6-(2-hydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]indolizine-1-carboxamide
SMILESCC(C)(O)c1cc(NC(=O)c2cc(Cl)n3ccccc23)c2c(c1)C(=O)NC2c1cc(F)ccc1C(F)F
InChIInChI=1S/C27H21ClF3N3O3/c1-27(2,37)13-9-18-22(23(33-26(18)36)16-11-14(29)6-7-15(16)24(30)31)19(10-13)32-25(35)17-12-21(28)34-8-4-3-5-20(17)34/h3-12,23-24,37H,1-2H3,(H,32,35)(H,33,36)
InChIKeyOQBSSFMHFYJUNA-UHFFFAOYSA-N
XLogP5.98
TPSA82.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.93
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[2-(difluoromethyl)-5-fluorophenyl]-6-(2-hydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]indolizine-1-carboxamide?
The IUPAC name of 3-chloro-N-[3-[2-(difluoromethyl)-5-fluorophenyl]-6-(2-hydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]indolizine-1-carboxamide (CID 176619247) is 3-chloro-N-[3-[2-(difluoromethyl)-5-fluorophenyl]-6-(2-hydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]indolizine-1-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-[2-(difluoromethyl)-5-fluorophenyl]-6-(2-hydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]indolizine-1-carboxamide?
The canonical SMILES for 3-chloro-N-[3-[2-(difluoromethyl)-5-fluorophenyl]-6-(2-hydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]indolizine-1-carboxamide is CC(C)(O)c1cc(NC(=O)c2cc(Cl)n3ccccc23)c2c(c1)C(=O)NC2c1cc(F)ccc1C(F)F.
What is the InChIKey of 3-chloro-N-[3-[2-(difluoromethyl)-5-fluorophenyl]-6-(2-hydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]indolizine-1-carboxamide?
The InChIKey is OQBSSFMHFYJUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N3O3/c1-27(2,37)13-9-18-22(23(33-26(18)36)16-11-14(29)6-7-15(16)24(30)31)19(10-13)32-25(35)17-12-21(28)34-8-4-3-5-20(17)34/h3-12,23-24,37H,1-2H3,(H,32,35)(H,33,36).
What are the key properties of 3-chloro-N-[3-[2-(difluoromethyl)-5-fluorophenyl]-6-(2-hydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]indolizine-1-carboxamide?
3-chloro-N-[3-[2-(difluoromethyl)-5-fluorophenyl]-6-(2-hydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]indolizine-1-carboxamide has a molecular weight of 527.93 g/mol, XLogP of 5.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[2-(difluoromethyl)-5-fluorophenyl]-6-(2-hydroxypropan-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]indolizine-1-carboxamide is sourced from PubChem (CID 176619247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).