3-[2-[[(2R)-3,3-difluorobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

C22H24F3N3O3 — CID 146450072

IUPAC3-[2-[[(2R)-3,3-difluorobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(=O)C(=O)N[C@H](C)C(C)(F)F)n3c2CCCC3)ccc1F
InChIInChI=1S/C22H24F3N3O3/c1-12-10-14(7-8-16(12)23)27-20(30)15-11-18(28-9-5-4-6-17(15)28)19(29)21(31)26-13(2)22(3,24)25/h7-8,10-11,13H,4-6,9H2,1-3H3,(H,26,31)(H,27,30)/t13-/m1/s1
InChIKeyUSMUXZMRWKMSMN-CYBMUJFWSA-N
MW435.45 g/mol
LogP3.87
Rot. Bonds6

About 3-[2-[[(2R)-3,3-difluorobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

3-[2-[[(2R)-3,3-difluorobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 146450072) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is 3-[2-[[(2R)-3,3-difluorobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound Name3-[2-[[(2R)-3,3-difluorobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID146450072
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name3-[2-[[(2R)-3,3-difluorobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(=O)C(=O)N[C@H](C)C(C)(F)F)n3c2CCCC3)ccc1F
InChIInChI=1S/C22H24F3N3O3/c1-12-10-14(7-8-16(12)23)27-20(30)15-11-18(28-9-5-4-6-17(15)28)19(29)21(31)26-13(2)22(3,24)25/h7-8,10-11,13H,4-6,9H2,1-3H3,(H,26,31)(H,27,30)/t13-/m1/s1
InChIKeyUSMUXZMRWKMSMN-CYBMUJFWSA-N
XLogP3.87
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[2-[[(2R)-3,3-difluorobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of 3-[2-[[(2R)-3,3-difluorobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 146450072) is 3-[2-[[(2R)-3,3-difluorobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for 3-[2-[[(2R)-3,3-difluorobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for 3-[2-[[(2R)-3,3-difluorobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cc1cc(NC(=O)c2cc(C(=O)C(=O)N[C@H](C)C(C)(F)F)n3c2CCCC3)ccc1F.
What is the InChIKey of 3-[2-[[(2R)-3,3-difluorobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is USMUXZMRWKMSMN-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-12-10-14(7-8-16(12)23)27-20(30)15-11-18(28-9-5-4-6-17(15)28)19(29)21(31)26-13(2)22(3,24)25/h7-8,10-11,13H,4-6,9H2,1-3H3,(H,26,31)(H,27,30)/t13-/m1/s1.
What are the key properties of 3-[2-[[(2R)-3,3-difluorobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
3-[2-[[(2R)-3,3-difluorobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 435.45 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2R)-3,3-difluorobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 146450072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).