N-[(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(2-oxabicyclo[2.2.1]heptan-5-ylamino)-1,6-naphthyridine-2-carboxamide

C27H27FN6O2 — CID 121474050

IUPACN-[(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(2-oxabicyclo[2.2.1]heptan-5-ylamino)-1,6-naphthyridine-2-carboxamide
SMILESCc1ccc(C(NC(=O)c2ccc3cnc(NC4CC5CC4CO5)cc3n2)c2cnn(C)c2)cc1F
InChIInChI=1S/C27H27FN6O2/c1-15-3-4-16(8-21(15)28)26(19-12-30-34(2)13-19)33-27(35)22-6-5-17-11-29-25(10-24(17)31-22)32-23-9-20-7-18(23)14-36-20/h3-6,8,10-13,18,20,23,26H,7,9,14H2,1-2H3,(H,29,32)(H,33,35)
InChIKeyLUKMQUMKRRJFRR-UHFFFAOYSA-N
MW486.55 g/mol
LogP3.92
Rot. Bonds6

About N-[(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(2-oxabicyclo[2.2.1]heptan-5-ylamino)-1,6-naphthyridine-2-carboxamide

N-[(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(2-oxabicyclo[2.2.1]heptan-5-ylamino)-1,6-naphthyridine-2-carboxamide (PubChem CID 121474050) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(2-oxabicyclo[2.2.1]heptan-5-ylamino)-1,6-naphthyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(2-oxabicyclo[2.2.1]heptan-5-ylamino)-1,6-naphthyridine-2-carboxamide
PubChem CID121474050
Molecular FormulaC27H27FN6O2
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC NameN-[(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(2-oxabicyclo[2.2.1]heptan-5-ylamino)-1,6-naphthyridine-2-carboxamide
SMILESCc1ccc(C(NC(=O)c2ccc3cnc(NC4CC5CC4CO5)cc3n2)c2cnn(C)c2)cc1F
InChIInChI=1S/C27H27FN6O2/c1-15-3-4-16(8-21(15)28)26(19-12-30-34(2)13-19)33-27(35)22-6-5-17-11-29-25(10-24(17)31-22)32-23-9-20-7-18(23)14-36-20/h3-6,8,10-13,18,20,23,26H,7,9,14H2,1-2H3,(H,29,32)(H,33,35)
InChIKeyLUKMQUMKRRJFRR-UHFFFAOYSA-N
XLogP3.92
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(2-oxabicyclo[2.2.1]heptan-5-ylamino)-1,6-naphthyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(2-oxabicyclo[2.2.1]heptan-5-ylamino)-1,6-naphthyridine-2-carboxamide?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(2-oxabicyclo[2.2.1]heptan-5-ylamino)-1,6-naphthyridine-2-carboxamide (CID 121474050) is N-[(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(2-oxabicyclo[2.2.1]heptan-5-ylamino)-1,6-naphthyridine-2-carboxamide.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(2-oxabicyclo[2.2.1]heptan-5-ylamino)-1,6-naphthyridine-2-carboxamide?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(2-oxabicyclo[2.2.1]heptan-5-ylamino)-1,6-naphthyridine-2-carboxamide is Cc1ccc(C(NC(=O)c2ccc3cnc(NC4CC5CC4CO5)cc3n2)c2cnn(C)c2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(2-oxabicyclo[2.2.1]heptan-5-ylamino)-1,6-naphthyridine-2-carboxamide?
The InChIKey is LUKMQUMKRRJFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O2/c1-15-3-4-16(8-21(15)28)26(19-12-30-34(2)13-19)33-27(35)22-6-5-17-11-29-25(10-24(17)31-22)32-23-9-20-7-18(23)14-36-20/h3-6,8,10-13,18,20,23,26H,7,9,14H2,1-2H3,(H,29,32)(H,33,35).
What are the key properties of N-[(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(2-oxabicyclo[2.2.1]heptan-5-ylamino)-1,6-naphthyridine-2-carboxamide?
N-[(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(2-oxabicyclo[2.2.1]heptan-5-ylamino)-1,6-naphthyridine-2-carboxamide has a molecular weight of 486.55 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-(2-oxabicyclo[2.2.1]heptan-5-ylamino)-1,6-naphthyridine-2-carboxamide is sourced from PubChem (CID 121474050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).