N-(3,4-difluorophenyl)-3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

C23H25F2N3O4 — CID 146476446

IUPACN-(3,4-difluorophenyl)-3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(CO)CCC1)CCCC2
InChIInChI=1S/C23H25F2N3O4/c1-13-18(21(31)26-14-6-7-15(24)16(25)11-14)17-5-2-3-10-28(17)19(13)20(30)22(32)27-23(12-29)8-4-9-23/h6-7,11,29H,2-5,8-10,12H2,1H3,(H,26,31)(H,27,32)
InChIKeyXIBWLDRMUPSYID-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.88
Rot. Bonds6

About N-(3,4-difluorophenyl)-3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

N-(3,4-difluorophenyl)-3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 146476446) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID146476446
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC NameN-(3,4-difluorophenyl)-3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(CO)CCC1)CCCC2
InChIInChI=1S/C23H25F2N3O4/c1-13-18(21(31)26-14-6-7-15(24)16(25)11-14)17-5-2-3-10-28(17)19(13)20(30)22(32)27-23(12-29)8-4-9-23/h6-7,11,29H,2-5,8-10,12H2,1H3,(H,26,31)(H,27,32)
InChIKeyXIBWLDRMUPSYID-UHFFFAOYSA-N
XLogP2.88
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 146476446) is N-(3,4-difluorophenyl)-3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(CO)CCC1)CCCC2.
What is the InChIKey of N-(3,4-difluorophenyl)-3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is XIBWLDRMUPSYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c1-13-18(21(31)26-14-6-7-15(24)16(25)11-14)17-5-2-3-10-28(17)19(13)20(30)22(32)27-23(12-29)8-4-9-23/h6-7,11,29H,2-5,8-10,12H2,1H3,(H,26,31)(H,27,32).
What are the key properties of N-(3,4-difluorophenyl)-3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-(3,4-difluorophenyl)-3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 445.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-3-[2-[[1-(hydroxymethyl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 146476446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).