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

C22H20ClFN2O2 — CID 122668777

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]naphthalene-2-carboxamide
SMILESO=C(N[C@H]1CCC[C@H]1O)c1cc(Cc2ccc(Cl)nc2)c2ccccc2c1F
InChIInChI=1S/C22H20ClFN2O2/c23-20-9-8-13(12-25-20)10-14-11-17(21(24)16-5-2-1-4-15(14)16)22(28)26-18-6-3-7-19(18)27/h1-2,4-5,8-9,11-12,18-19,27H,3,6-7,10H2,(H,26,28)/t18-,19+/m0/s1
InChIKeySMSZCNQHXQSDRG-RBUKOAKNSA-N
MW398.87 g/mol
LogP4.26
Rot. Bonds4

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

4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]naphthalene-2-carboxamide (PubChem CID 122668777) has the molecular formula C22H20ClFN2O2 and a molecular weight of 398.87 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]naphthalene-2-carboxamide
PubChem CID122668777
Molecular FormulaC22H20ClFN2O2
Molecular Weight398.87 g/mol
Exact Mass398.12
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]naphthalene-2-carboxamide
SMILESO=C(N[C@H]1CCC[C@H]1O)c1cc(Cc2ccc(Cl)nc2)c2ccccc2c1F
InChIInChI=1S/C22H20ClFN2O2/c23-20-9-8-13(12-25-20)10-14-11-17(21(24)16-5-2-1-4-15(14)16)22(28)26-18-6-3-7-19(18)27/h1-2,4-5,8-9,11-12,18-19,27H,3,6-7,10H2,(H,26,28)/t18-,19+/m0/s1
InChIKeySMSZCNQHXQSDRG-RBUKOAKNSA-N
XLogP4.26
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.26
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,2R)-2-hydroxycyclopentyl]naphthalene-2-carboxamide?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]naphthalene-2-carboxamide (CID 122668777) is 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]naphthalene-2-carboxamide.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]naphthalene-2-carboxamide?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]naphthalene-2-carboxamide is O=C(N[C@H]1CCC[C@H]1O)c1cc(Cc2ccc(Cl)nc2)c2ccccc2c1F.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]naphthalene-2-carboxamide?
The InChIKey is SMSZCNQHXQSDRG-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H20ClFN2O2/c23-20-9-8-13(12-25-20)10-14-11-17(21(24)16-5-2-1-4-15(14)16)22(28)26-18-6-3-7-19(18)27/h1-2,4-5,8-9,11-12,18-19,27H,3,6-7,10H2,(H,26,28)/t18-,19+/m0/s1.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]naphthalene-2-carboxamide?
4-[(6-chloro-3-pyridinyl)methyl]-1-fluoro-N-[(1S,2R)-2-hydroxycyclopentyl]naphthalene-2-carboxamide has a molecular weight of 398.87 g/mol, XLogP of 4.26, 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,2R)-2-hydroxycyclopentyl]naphthalene-2-carboxamide is sourced from PubChem (CID 122668777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).