(2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide

C23H21ClFN3O — CID 155019173

IUPAC(2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cn1)[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2
InChIInChI=1S/C23H21ClFN3O/c24-15-1-4-21(27-13-15)28-22(29)19-12-23(19)8-5-14(6-9-23)17-7-10-26-20-3-2-16(25)11-18(17)20/h1-4,7,10-11,13-14,19H,5-6,8-9,12H2,(H,27,28,29)/t14?,19-,23?/m1/s1
InChIKeyDWFKTOMQYSBIDW-JIMJETOSSA-N
MW409.89 g/mol
LogP5.72
Rot. Bonds3

About (2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide

(2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide (PubChem CID 155019173) has the molecular formula C23H21ClFN3O and a molecular weight of 409.89 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide
PubChem CID155019173
Molecular FormulaC23H21ClFN3O
Molecular Weight409.89 g/mol
Exact Mass409.14
IUPAC Name(2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cn1)[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2
InChIInChI=1S/C23H21ClFN3O/c24-15-1-4-21(27-13-15)28-22(29)19-12-23(19)8-5-14(6-9-23)17-7-10-26-20-3-2-16(25)11-18(17)20/h1-4,7,10-11,13-14,19H,5-6,8-9,12H2,(H,27,28,29)/t14?,19-,23?/m1/s1
InChIKeyDWFKTOMQYSBIDW-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

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Related Compounds

(2S)-N-(6-chloro-3-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide
CID 147211398
(3aR,6aS)-N-(5-chloro-2-pyridinyl)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide
CID 163881708
1-[6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone
CID 155419813
(3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide
CID 138577029
(2S)-N-pyridin-2-yl-6-quinolin-4-ylspiro[2.5]octane-2-carboxamide
CID 155011627
N-(4-chlorophenyl)-2-[1-fluoro-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 121328328
N-(4-fluorophenyl)-7-(6-fluoroquinolin-4-yl)-1-oxaspiro[3.5]nonane-3-carboxamide
CID 147374433
N-(4-chlorophenyl)-6-(6-fluoroquinolin-4-yl)-1-azaspiro[2.5]octane-1-carboxamide
CID 142613284
N-(3-bromocyclohexa-1,3-dien-1-yl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide
CID 155419719
N-[(4-chlorophenyl)methyl]-4-(6-fluoroquinolin-4-yl)cyclohexane-1-carboxamide
CID 121318796
4-chloro-N-[4-(6-fluoroquinolin-4-yl)cyclohexyl]benzamide
CID 121329957
N-pyridin-3-yl-6-quinolin-4-ylspiro[2.5]octane-2-carboxamide
CID 162483580

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide (CID 155019173) is (2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide is O=C(Nc1ccc(Cl)cn1)[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2.
What is the InChIKey of (2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide?
The InChIKey is DWFKTOMQYSBIDW-JIMJETOSSA-N. The full InChI is InChI=1S/C23H21ClFN3O/c24-15-1-4-21(27-13-15)28-22(29)19-12-23(19)8-5-14(6-9-23)17-7-10-26-20-3-2-16(25)11-18(17)20/h1-4,7,10-11,13-14,19H,5-6,8-9,12H2,(H,27,28,29)/t14?,19-,23?/m1/s1.
What are the key properties of (2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide?
(2S)-N-(5-chloro-2-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-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 155019173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).