1-fluoro-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)naphthalene-2-carboxamide

C27H26FN3O2 — CID 118266817

IUPAC1-fluoro-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)naphthalene-2-carboxamide
SMILESCn1cc(-c2ccc(Cc3cc(C(=O)NC4CCOCC4)c(F)c4ccccc34)cc2)cn1
InChIInChI=1S/C27H26FN3O2/c1-31-17-21(16-29-31)19-8-6-18(7-9-19)14-20-15-25(26(28)24-5-3-2-4-23(20)24)27(32)30-22-10-12-33-13-11-22/h2-9,15-17,22H,10-14H2,1H3,(H,30,32)
InChIKeySXNQKBYSKAJUKM-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.88
Rot. Bonds5

About 1-fluoro-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)naphthalene-2-carboxamide

1-fluoro-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)naphthalene-2-carboxamide (PubChem CID 118266817) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-fluoro-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name1-fluoro-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)naphthalene-2-carboxamide
PubChem CID118266817
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name1-fluoro-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)naphthalene-2-carboxamide
SMILESCn1cc(-c2ccc(Cc3cc(C(=O)NC4CCOCC4)c(F)c4ccccc34)cc2)cn1
InChIInChI=1S/C27H26FN3O2/c1-31-17-21(16-29-31)19-8-6-18(7-9-19)14-20-15-25(26(28)24-5-3-2-4-23(20)24)27(32)30-22-10-12-33-13-11-22/h2-9,15-17,22H,10-14H2,1H3,(H,30,32)
InChIKeySXNQKBYSKAJUKM-UHFFFAOYSA-N
XLogP4.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)naphthalene-2-carboxamide?
The IUPAC name of 1-fluoro-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)naphthalene-2-carboxamide (CID 118266817) is 1-fluoro-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)naphthalene-2-carboxamide.
What is the SMILES notation for 1-fluoro-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)naphthalene-2-carboxamide?
The canonical SMILES for 1-fluoro-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)naphthalene-2-carboxamide is Cn1cc(-c2ccc(Cc3cc(C(=O)NC4CCOCC4)c(F)c4ccccc34)cc2)cn1.
What is the InChIKey of 1-fluoro-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)naphthalene-2-carboxamide?
The InChIKey is SXNQKBYSKAJUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-31-17-21(16-29-31)19-8-6-18(7-9-19)14-20-15-25(26(28)24-5-3-2-4-23(20)24)27(32)30-22-10-12-33-13-11-22/h2-9,15-17,22H,10-14H2,1H3,(H,30,32).
What are the key properties of 1-fluoro-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)naphthalene-2-carboxamide?
1-fluoro-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)naphthalene-2-carboxamide has a molecular weight of 443.52 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxan-4-yl)naphthalene-2-carboxamide is sourced from PubChem (CID 118266817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).