1-fluoro-N-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide

C28H29FN4O2 — CID 118266818

IUPAC1-fluoro-N-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide
SMILESCn1cc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@]4(C)O)c(F)c4ccccc34)cn2)cn1
InChIInChI=1S/C28H29FN4O2/c1-28(35)12-6-5-9-25(28)32-27(34)23-14-19(21-7-3-4-8-22(21)26(23)29)13-18-10-11-24(30-15-18)20-16-31-33(2)17-20/h3-4,7-8,10-11,14-17,25,35H,5-6,9,12-13H2,1-2H3,(H,32,34)/t25-,28+/m0/s1
InChIKeyDQZKNHZVLILHDP-LBNVMWSVSA-N
MW472.56 g/mol
LogP4.79
Rot. Bonds5

About 1-fluoro-N-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide

1-fluoro-N-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide (PubChem CID 118266818) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 1-fluoro-N-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name1-fluoro-N-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide
PubChem CID118266818
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Name1-fluoro-N-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide
SMILESCn1cc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@]4(C)O)c(F)c4ccccc34)cn2)cn1
InChIInChI=1S/C28H29FN4O2/c1-28(35)12-6-5-9-25(28)32-27(34)23-14-19(21-7-3-4-8-22(21)26(23)29)13-18-10-11-24(30-15-18)20-16-31-33(2)17-20/h3-4,7-8,10-11,14-17,25,35H,5-6,9,12-13H2,1-2H3,(H,32,34)/t25-,28+/m0/s1
InChIKeyDQZKNHZVLILHDP-LBNVMWSVSA-N
XLogP4.79
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide?
The IUPAC name of 1-fluoro-N-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide (CID 118266818) is 1-fluoro-N-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for 1-fluoro-N-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for 1-fluoro-N-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide is Cn1cc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@]4(C)O)c(F)c4ccccc34)cn2)cn1.
What is the InChIKey of 1-fluoro-N-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide?
The InChIKey is DQZKNHZVLILHDP-LBNVMWSVSA-N. The full InChI is InChI=1S/C28H29FN4O2/c1-28(35)12-6-5-9-25(28)32-27(34)23-14-19(21-7-3-4-8-22(21)26(23)29)13-18-10-11-24(30-15-18)20-16-31-33(2)17-20/h3-4,7-8,10-11,14-17,25,35H,5-6,9,12-13H2,1-2H3,(H,32,34)/t25-,28+/m0/s1.
What are the key properties of 1-fluoro-N-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide?
1-fluoro-N-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide has a molecular weight of 472.56 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-[(1S,2R)-2-hydroxy-2-methylcyclohexyl]-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 118266818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).