N-(4-fluoro-3-methylphenyl)-5-[2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxy-2-oxoethyl]-1,2,4-trimethylpyrrole-3-carboxamide

C22H22F2N4O3 — CID 146476315

IUPACN-(4-fluoro-3-methylphenyl)-5-[2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxy-2-oxoethyl]-1,2,4-trimethylpyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(O)C(=O)Nc3ccc(F)nc3)n(C)c2C)ccc1F
InChIInChI=1S/C22H22F2N4O3/c1-11-9-14(5-7-16(11)23)26-21(30)18-12(2)19(28(4)13(18)3)20(29)22(31)27-15-6-8-17(24)25-10-15/h5-10,20,29H,1-4H3,(H,26,30)(H,27,31)
InChIKeyYJMUYEBWTHJDSA-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.55
Rot. Bonds5

About N-(4-fluoro-3-methylphenyl)-5-[2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxy-2-oxoethyl]-1,2,4-trimethylpyrrole-3-carboxamide

N-(4-fluoro-3-methylphenyl)-5-[2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxy-2-oxoethyl]-1,2,4-trimethylpyrrole-3-carboxamide (PubChem CID 146476315) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-5-[2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxy-2-oxoethyl]-1,2,4-trimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-5-[2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxy-2-oxoethyl]-1,2,4-trimethylpyrrole-3-carboxamide
PubChem CID146476315
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC NameN-(4-fluoro-3-methylphenyl)-5-[2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxy-2-oxoethyl]-1,2,4-trimethylpyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(O)C(=O)Nc3ccc(F)nc3)n(C)c2C)ccc1F
InChIInChI=1S/C22H22F2N4O3/c1-11-9-14(5-7-16(11)23)26-21(30)18-12(2)19(28(4)13(18)3)20(29)22(31)27-15-6-8-17(24)25-10-15/h5-10,20,29H,1-4H3,(H,26,30)(H,27,31)
InChIKeyYJMUYEBWTHJDSA-UHFFFAOYSA-N
XLogP3.55
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-5-[2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxy-2-oxoethyl]-1,2,4-trimethylpyrrole-3-carboxamide?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-5-[2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxy-2-oxoethyl]-1,2,4-trimethylpyrrole-3-carboxamide (CID 146476315) is N-(4-fluoro-3-methylphenyl)-5-[2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxy-2-oxoethyl]-1,2,4-trimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-5-[2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxy-2-oxoethyl]-1,2,4-trimethylpyrrole-3-carboxamide?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-5-[2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxy-2-oxoethyl]-1,2,4-trimethylpyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(O)C(=O)Nc3ccc(F)nc3)n(C)c2C)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-5-[2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxy-2-oxoethyl]-1,2,4-trimethylpyrrole-3-carboxamide?
The InChIKey is YJMUYEBWTHJDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-11-9-14(5-7-16(11)23)26-21(30)18-12(2)19(28(4)13(18)3)20(29)22(31)27-15-6-8-17(24)25-10-15/h5-10,20,29H,1-4H3,(H,26,30)(H,27,31).
What are the key properties of N-(4-fluoro-3-methylphenyl)-5-[2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxy-2-oxoethyl]-1,2,4-trimethylpyrrole-3-carboxamide?
N-(4-fluoro-3-methylphenyl)-5-[2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxy-2-oxoethyl]-1,2,4-trimethylpyrrole-3-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-5-[2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxy-2-oxoethyl]-1,2,4-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 146476315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).