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

C23H23F2N5O4 — CID 146450398

IUPACN-(3,4-difluorophenyl)-2-methyl-3-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1noc([C@H](C)NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)c3n2CCCC3)n1
InChIInChI=1S/C23H23F2N5O4/c1-11-18(21(32)28-14-7-8-15(24)16(25)10-14)17-6-4-5-9-30(17)19(11)20(31)22(33)26-12(2)23-27-13(3)29-34-23/h7-8,10,12H,4-6,9H2,1-3H3,(H,26,33)(H,28,32)/t12-/m0/s1
InChIKeyUCPOUHHTSRUQFK-LBPRGKRZSA-N
MW471.46 g/mol
LogP3.41
Rot. Bonds6

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

N-(3,4-difluorophenyl)-2-methyl-3-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 146450398) has the molecular formula C23H23F2N5O4 and a molecular weight of 471.46 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-methyl-3-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-methyl-3-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID146450398
Molecular FormulaC23H23F2N5O4
Molecular Weight471.46 g/mol
Exact Mass471.17
IUPAC NameN-(3,4-difluorophenyl)-2-methyl-3-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1noc([C@H](C)NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)c3n2CCCC3)n1
InChIInChI=1S/C23H23F2N5O4/c1-11-18(21(32)28-14-7-8-15(24)16(25)10-14)17-6-4-5-9-30(17)19(11)20(31)22(33)26-12(2)23-27-13(3)29-34-23/h7-8,10,12H,4-6,9H2,1-3H3,(H,26,33)(H,28,32)/t12-/m0/s1
InChIKeyUCPOUHHTSRUQFK-LBPRGKRZSA-N
XLogP3.41
TPSA119.12 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 ≤ 53.41
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 N-(3,4-difluorophenyl)-2-methyl-3-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-methyl-3-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 146450398) is N-(3,4-difluorophenyl)-2-methyl-3-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-methyl-3-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-methyl-3-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cc1noc([C@H](C)NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)c3n2CCCC3)n1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-methyl-3-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is UCPOUHHTSRUQFK-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H23F2N5O4/c1-11-18(21(32)28-14-7-8-15(24)16(25)10-14)17-6-4-5-9-30(17)19(11)20(31)22(33)26-12(2)23-27-13(3)29-34-23/h7-8,10,12H,4-6,9H2,1-3H3,(H,26,33)(H,28,32)/t12-/m0/s1.
What are the key properties of N-(3,4-difluorophenyl)-2-methyl-3-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-(3,4-difluorophenyl)-2-methyl-3-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 471.46 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-methyl-3-[2-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 146450398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).