(2S)-N-(6-chloro-3-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide

C23H21ClFN3O — CID 147211398

IUPAC(2S)-N-(6-chloro-3-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide
SMILESO=C(Nc1ccc(Cl)nc1)[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2
InChIInChI=1S/C23H21ClFN3O/c24-21-4-2-16(13-27-21)28-22(29)19-12-23(19)8-5-14(6-9-23)17-7-10-26-20-3-1-15(25)11-18(17)20/h1-4,7,10-11,13-14,19H,5-6,8-9,12H2,(H,28,29)/t14?,19-,23?/m1/s1
InChIKeyCFGMCNHQXDHGKD-JIMJETOSSA-N
MW409.89 g/mol
LogP5.72
Rot. Bonds3

About (2S)-N-(6-chloro-3-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide

(2S)-N-(6-chloro-3-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide (PubChem CID 147211398) has the molecular formula C23H21ClFN3O and a molecular weight of 409.89 g/mol. Its IUPAC name is (2S)-N-(6-chloro-3-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(6-chloro-3-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide
PubChem CID147211398
Molecular FormulaC23H21ClFN3O
Molecular Weight409.89 g/mol
Exact Mass409.14
IUPAC Name(2S)-N-(6-chloro-3-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide
SMILESO=C(Nc1ccc(Cl)nc1)[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2
InChIInChI=1S/C23H21ClFN3O/c24-21-4-2-16(13-27-21)28-22(29)19-12-23(19)8-5-14(6-9-23)17-7-10-26-20-3-1-15(25)11-18(17)20/h1-4,7,10-11,13-14,19H,5-6,8-9,12H2,(H,28,29)/t14?,19-,23?/m1/s1
InChIKeyCFGMCNHQXDHGKD-JIMJETOSSA-N
XLogP5.72
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.89
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide
CID 155019173
(3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide
CID 138577029
1-[6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone
CID 155419813
N-(4-fluorophenyl)-7-(6-fluoroquinolin-4-yl)-1-oxaspiro[3.5]nonane-3-carboxamide
CID 147374433
N-(6-chloro-3-pyridinyl)-6-methylspiro[2.5]octane-2-carboxamide
CID 155221409
N-pyridin-3-yl-6-quinolin-4-ylspiro[2.5]octane-2-carboxamide
CID 162483580
2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-chloro-3-pyridinyl)-2-methylpropanamide
CID 155016405
N-(4-chlorophenyl)-6-(6-fluoroquinolin-4-yl)-1-azaspiro[2.5]octane-1-carboxamide
CID 142613284
N-(4-chlorophenyl)-2-[1-fluoro-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 121328328
N-(3-bromocyclohexa-1,3-dien-1-yl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide
CID 155419719
N-(4-fluorophenyl)-6-(6-fluoroquinolin-4-yl)-1-azaspiro[2.5]octane-1-carboxamide
CID 155221367
7-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)-2-azaspiro[3.5]nonane-2-carboxamide
CID 155419707

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-chloro-3-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-(6-chloro-3-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide (CID 147211398) is (2S)-N-(6-chloro-3-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-(6-chloro-3-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-(6-chloro-3-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide is O=C(Nc1ccc(Cl)nc1)[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2.
What is the InChIKey of (2S)-N-(6-chloro-3-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide?
The InChIKey is CFGMCNHQXDHGKD-JIMJETOSSA-N. The full InChI is InChI=1S/C23H21ClFN3O/c24-21-4-2-16(13-27-21)28-22(29)19-12-23(19)8-5-14(6-9-23)17-7-10-26-20-3-1-15(25)11-18(17)20/h1-4,7,10-11,13-14,19H,5-6,8-9,12H2,(H,28,29)/t14?,19-,23?/m1/s1.
What are the key properties of (2S)-N-(6-chloro-3-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide?
(2S)-N-(6-chloro-3-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide has a molecular weight of 409.89 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-chloro-3-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 147211398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).