N-[3-[2-(carbamoylamino)-1,3-oxazol-5-yl]-4-methylphenyl]-4-fluoro-6-[(4-methylimidazol-1-yl)methyl]pyridine-2-carboxamide

C22H20FN7O3 — CID 70998909

IUPACN-[3-[2-(carbamoylamino)-1,3-oxazol-5-yl]-4-methylphenyl]-4-fluoro-6-[(4-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
SMILESCc1cn(Cc2cc(F)cc(C(=O)Nc3ccc(C)c(-c4cnc(NC(N)=O)o4)c3)n2)cn1
InChIInChI=1S/C22H20FN7O3/c1-12-3-4-15(7-17(12)19-8-25-22(33-19)29-21(24)32)28-20(31)18-6-14(23)5-16(27-18)10-30-9-13(2)26-11-30/h3-9,11H,10H2,1-2H3,(H,28,31)(H3,24,25,29,32)
InChIKeyAZPHMRYGZFFHEQ-UHFFFAOYSA-N
MW449.45 g/mol
LogP3.48
Rot. Bonds6

About N-[3-[2-(carbamoylamino)-1,3-oxazol-5-yl]-4-methylphenyl]-4-fluoro-6-[(4-methylimidazol-1-yl)methyl]pyridine-2-carboxamide

N-[3-[2-(carbamoylamino)-1,3-oxazol-5-yl]-4-methylphenyl]-4-fluoro-6-[(4-methylimidazol-1-yl)methyl]pyridine-2-carboxamide (PubChem CID 70998909) has the molecular formula C22H20FN7O3 and a molecular weight of 449.45 g/mol. Its IUPAC name is N-[3-[2-(carbamoylamino)-1,3-oxazol-5-yl]-4-methylphenyl]-4-fluoro-6-[(4-methylimidazol-1-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(carbamoylamino)-1,3-oxazol-5-yl]-4-methylphenyl]-4-fluoro-6-[(4-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
PubChem CID70998909
Molecular FormulaC22H20FN7O3
Molecular Weight449.45 g/mol
Exact Mass449.16
IUPAC NameN-[3-[2-(carbamoylamino)-1,3-oxazol-5-yl]-4-methylphenyl]-4-fluoro-6-[(4-methylimidazol-1-yl)methyl]pyridine-2-carboxamide
SMILESCc1cn(Cc2cc(F)cc(C(=O)Nc3ccc(C)c(-c4cnc(NC(N)=O)o4)c3)n2)cn1
InChIInChI=1S/C22H20FN7O3/c1-12-3-4-15(7-17(12)19-8-25-22(33-19)29-21(24)32)28-20(31)18-6-14(23)5-16(27-18)10-30-9-13(2)26-11-30/h3-9,11H,10H2,1-2H3,(H,28,31)(H3,24,25,29,32)
InChIKeyAZPHMRYGZFFHEQ-UHFFFAOYSA-N
XLogP3.48
TPSA140.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(carbamoylamino)-1,3-oxazol-5-yl]-4-methylphenyl]-4-fluoro-6-[(4-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[2-(carbamoylamino)-1,3-oxazol-5-yl]-4-methylphenyl]-4-fluoro-6-[(4-methylimidazol-1-yl)methyl]pyridine-2-carboxamide (CID 70998909) is N-[3-[2-(carbamoylamino)-1,3-oxazol-5-yl]-4-methylphenyl]-4-fluoro-6-[(4-methylimidazol-1-yl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[2-(carbamoylamino)-1,3-oxazol-5-yl]-4-methylphenyl]-4-fluoro-6-[(4-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[2-(carbamoylamino)-1,3-oxazol-5-yl]-4-methylphenyl]-4-fluoro-6-[(4-methylimidazol-1-yl)methyl]pyridine-2-carboxamide is Cc1cn(Cc2cc(F)cc(C(=O)Nc3ccc(C)c(-c4cnc(NC(N)=O)o4)c3)n2)cn1.
What is the InChIKey of N-[3-[2-(carbamoylamino)-1,3-oxazol-5-yl]-4-methylphenyl]-4-fluoro-6-[(4-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
The InChIKey is AZPHMRYGZFFHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O3/c1-12-3-4-15(7-17(12)19-8-25-22(33-19)29-21(24)32)28-20(31)18-6-14(23)5-16(27-18)10-30-9-13(2)26-11-30/h3-9,11H,10H2,1-2H3,(H,28,31)(H3,24,25,29,32).
What are the key properties of N-[3-[2-(carbamoylamino)-1,3-oxazol-5-yl]-4-methylphenyl]-4-fluoro-6-[(4-methylimidazol-1-yl)methyl]pyridine-2-carboxamide?
N-[3-[2-(carbamoylamino)-1,3-oxazol-5-yl]-4-methylphenyl]-4-fluoro-6-[(4-methylimidazol-1-yl)methyl]pyridine-2-carboxamide has a molecular weight of 449.45 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(carbamoylamino)-1,3-oxazol-5-yl]-4-methylphenyl]-4-fluoro-6-[(4-methylimidazol-1-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 70998909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).