4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide

C23H22ClFN2O2 — CID 122668796

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc(Cl)nc2)c2ccccc2c1F
InChIInChI=1S/C23H22ClFN2O2/c24-21-10-9-14(13-26-21)11-15-12-18(22(25)17-6-2-1-5-16(15)17)23(29)27-19-7-3-4-8-20(19)28/h1-2,5-6,9-10,12-13,19-20,28H,3-4,7-8,11H2,(H,27,29)/t19-,20-/m0/s1
InChIKeyODFVXVSVXQOSMG-PMACEKPBSA-N
MW412.89 g/mol
LogP4.65
Rot. Bonds4

About 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide

4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide (PubChem CID 122668796) has the molecular formula C23H22ClFN2O2 and a molecular weight of 412.89 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide
PubChem CID122668796
Molecular FormulaC23H22ClFN2O2
Molecular Weight412.89 g/mol
Exact Mass412.14
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc(Cl)nc2)c2ccccc2c1F
InChIInChI=1S/C23H22ClFN2O2/c24-21-10-9-14(13-26-21)11-15-12-18(22(25)17-6-2-1-5-16(15)17)23(29)27-19-7-3-4-8-20(19)28/h1-2,5-6,9-10,12-13,19-20,28H,3-4,7-8,11H2,(H,27,29)/t19-,20-/m0/s1
InChIKeyODFVXVSVXQOSMG-PMACEKPBSA-N
XLogP4.65
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.89
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide (CID 122668796) is 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc(Cl)nc2)c2ccccc2c1F.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide?
The InChIKey is ODFVXVSVXQOSMG-PMACEKPBSA-N. The full InChI is InChI=1S/C23H22ClFN2O2/c24-21-10-9-14(13-26-21)11-15-12-18(22(25)17-6-2-1-5-16(15)17)23(29)27-19-7-3-4-8-20(19)28/h1-2,5-6,9-10,12-13,19-20,28H,3-4,7-8,11H2,(H,27,29)/t19-,20-/m0/s1.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide?
4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide has a molecular weight of 412.89 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide is sourced from PubChem (CID 122668796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).