N-[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-7-chloro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide

C24H24ClF2N3O5 — CID 90971423

IUPACN-[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-7-chloro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
SMILESCCOc1cc(C(CC(N)=O)n2cc3c(Cl)ccc(NC(=O)C4CC4)c3c2O)ccc1OC(F)F
InChIInChI=1S/C24H24ClF2N3O5/c1-2-34-19-9-13(5-8-18(19)35-24(26)27)17(10-20(28)31)30-11-14-15(25)6-7-16(21(14)23(30)33)29-22(32)12-3-4-12/h5-9,11-12,17,24,33H,2-4,10H2,1H3,(H2,28,31)(H,29,32)
InChIKeyVZQOFASXMNCPDS-UHFFFAOYSA-N
MW507.92 g/mol
LogP4.81
Rot. Bonds10

About N-[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-7-chloro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide

N-[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-7-chloro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide (PubChem CID 90971423) has the molecular formula C24H24ClF2N3O5 and a molecular weight of 507.92 g/mol. Its IUPAC name is N-[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-7-chloro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-7-chloro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
PubChem CID90971423
Molecular FormulaC24H24ClF2N3O5
Molecular Weight507.92 g/mol
Exact Mass507.14
IUPAC NameN-[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-7-chloro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
SMILESCCOc1cc(C(CC(N)=O)n2cc3c(Cl)ccc(NC(=O)C4CC4)c3c2O)ccc1OC(F)F
InChIInChI=1S/C24H24ClF2N3O5/c1-2-34-19-9-13(5-8-18(19)35-24(26)27)17(10-20(28)31)30-11-14-15(25)6-7-16(21(14)23(30)33)29-22(32)12-3-4-12/h5-9,11-12,17,24,33H,2-4,10H2,1H3,(H2,28,31)(H,29,32)
InChIKeyVZQOFASXMNCPDS-UHFFFAOYSA-N
XLogP4.81
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.92
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-7-chloro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-7-chloro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide (CID 90971423) is N-[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-7-chloro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-7-chloro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-7-chloro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide is CCOc1cc(C(CC(N)=O)n2cc3c(Cl)ccc(NC(=O)C4CC4)c3c2O)ccc1OC(F)F.
What is the InChIKey of N-[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-7-chloro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?
The InChIKey is VZQOFASXMNCPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N3O5/c1-2-34-19-9-13(5-8-18(19)35-24(26)27)17(10-20(28)31)30-11-14-15(25)6-7-16(21(14)23(30)33)29-22(32)12-3-4-12/h5-9,11-12,17,24,33H,2-4,10H2,1H3,(H2,28,31)(H,29,32).
What are the key properties of N-[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-7-chloro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide?
N-[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-7-chloro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide has a molecular weight of 507.92 g/mol, XLogP of 4.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-amino-1-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-oxopropyl]-7-chloro-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 90971423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).