(5S)-5-(3,4-difluorophenyl)-2-methyl-3-[2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

C23H23F2N5O4 — CID 150465868

IUPAC(5S)-5-(3,4-difluorophenyl)-2-methyl-3-[2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1noc(C(C)NC(=O)C(=O)c2c(C)c(C(N)=O)c3n2[C@H](c2ccc(F)c(F)c2)CCC3)n1
InChIInChI=1S/C23H23F2N5O4/c1-10-18(21(26)32)17-6-4-5-16(13-7-8-14(24)15(25)9-13)30(17)19(10)20(31)22(33)27-11(2)23-28-12(3)29-34-23/h7-9,11,16H,4-6H2,1-3H3,(H2,26,32)(H,27,33)/t11?,16-/m0/s1
InChIKeyHQTLJMYCYBTOJW-NBFOKTCDSA-N
MW471.46 g/mol
LogP2.85
Rot. Bonds6

About (5S)-5-(3,4-difluorophenyl)-2-methyl-3-[2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

(5S)-5-(3,4-difluorophenyl)-2-methyl-3-[2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 150465868) has the molecular formula C23H23F2N5O4 and a molecular weight of 471.46 g/mol. Its IUPAC name is (5S)-5-(3,4-difluorophenyl)-2-methyl-3-[2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound Name(5S)-5-(3,4-difluorophenyl)-2-methyl-3-[2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID150465868
Molecular FormulaC23H23F2N5O4
Molecular Weight471.46 g/mol
Exact Mass471.17
IUPAC Name(5S)-5-(3,4-difluorophenyl)-2-methyl-3-[2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1noc(C(C)NC(=O)C(=O)c2c(C)c(C(N)=O)c3n2[C@H](c2ccc(F)c(F)c2)CCC3)n1
InChIInChI=1S/C23H23F2N5O4/c1-10-18(21(26)32)17-6-4-5-16(13-7-8-14(24)15(25)9-13)30(17)19(10)20(31)22(33)27-11(2)23-28-12(3)29-34-23/h7-9,11,16H,4-6H2,1-3H3,(H2,26,32)(H,27,33)/t11?,16-/m0/s1
InChIKeyHQTLJMYCYBTOJW-NBFOKTCDSA-N
XLogP2.85
TPSA133.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,4-difluorophenyl)-2-methyl-3-[2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of (5S)-5-(3,4-difluorophenyl)-2-methyl-3-[2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 150465868) is (5S)-5-(3,4-difluorophenyl)-2-methyl-3-[2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for (5S)-5-(3,4-difluorophenyl)-2-methyl-3-[2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for (5S)-5-(3,4-difluorophenyl)-2-methyl-3-[2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cc1noc(C(C)NC(=O)C(=O)c2c(C)c(C(N)=O)c3n2[C@H](c2ccc(F)c(F)c2)CCC3)n1.
What is the InChIKey of (5S)-5-(3,4-difluorophenyl)-2-methyl-3-[2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is HQTLJMYCYBTOJW-NBFOKTCDSA-N. The full InChI is InChI=1S/C23H23F2N5O4/c1-10-18(21(26)32)17-6-4-5-16(13-7-8-14(24)15(25)9-13)30(17)19(10)20(31)22(33)27-11(2)23-28-12(3)29-34-23/h7-9,11,16H,4-6H2,1-3H3,(H2,26,32)(H,27,33)/t11?,16-/m0/s1.
What are the key properties of (5S)-5-(3,4-difluorophenyl)-2-methyl-3-[2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
(5S)-5-(3,4-difluorophenyl)-2-methyl-3-[2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 471.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3,4-difluorophenyl)-2-methyl-3-[2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 150465868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).