(2S)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(triazol-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxypropanamide

C24H23ClFN5O3 — CID 138661290

IUPAC(2S)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(triazol-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxypropanamide
SMILESCc1cc(-n2nccn2)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)NC(=O)[C@H](C)O)c2n1
InChIInChI=1S/C24H23ClFN5O3/c1-13-9-21(31-27-7-8-28-31)17-5-4-6-22(23(17)29-13)34-12-19-18(10-16(26)11-20(19)25)14(2)30-24(33)15(3)32/h4-11,14-15,32H,12H2,1-3H3,(H,30,33)/t14-,15-/m0/s1
InChIKeyFABKAZUGACDKON-GJZGRUSLSA-N
MW483.93 g/mol
LogP4.05
Rot. Bonds7

About (2S)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(triazol-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxypropanamide

(2S)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(triazol-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxypropanamide (PubChem CID 138661290) has the molecular formula C24H23ClFN5O3 and a molecular weight of 483.93 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(triazol-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(triazol-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxypropanamide
PubChem CID138661290
Molecular FormulaC24H23ClFN5O3
Molecular Weight483.93 g/mol
Exact Mass483.15
IUPAC Name(2S)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(triazol-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxypropanamide
SMILESCc1cc(-n2nccn2)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)NC(=O)[C@H](C)O)c2n1
InChIInChI=1S/C24H23ClFN5O3/c1-13-9-21(31-27-7-8-28-31)17-5-4-6-22(23(17)29-13)34-12-19-18(10-16(26)11-20(19)25)14(2)30-24(33)15(3)32/h4-11,14-15,32H,12H2,1-3H3,(H,30,33)/t14-,15-/m0/s1
InChIKeyFABKAZUGACDKON-GJZGRUSLSA-N
XLogP4.05
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(triazol-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxypropanamide with MolForge

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Related Compounds

N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-fluoropropanamide
CID 138660714
N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2,3-dihydroxypropanamide
CID 155045665
(2R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxypropanamide
CID 138661048
(3R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-3-hydroxybutanamide
CID 138661294
N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(3-methyltetrazol-3-ium-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)acetamide
CID 155766943
N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 138660860
[3-[[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]amino]-3-oxopropyl]-hydroxycarbamic acid
CID 155045654
(2R)-N-[(1S)-1-[3-chloro-5-methyl-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxybutanamide
CID 167066204
N-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxy-N-methylpropanamide
CID 155045638
(2S)-N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(3-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-hydroxy-3-methylbutanamide
CID 155297557
N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxyacetamide
CID 138661050
N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]ethyl]-1,3-oxazole-4-carboxamide
CID 167066177

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(triazol-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(triazol-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxypropanamide (CID 138661290) is (2S)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(triazol-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(triazol-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(triazol-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxypropanamide is Cc1cc(-n2nccn2)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)NC(=O)[C@H](C)O)c2n1.
What is the InChIKey of (2S)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(triazol-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxypropanamide?
The InChIKey is FABKAZUGACDKON-GJZGRUSLSA-N. The full InChI is InChI=1S/C24H23ClFN5O3/c1-13-9-21(31-27-7-8-28-31)17-5-4-6-22(23(17)29-13)34-12-19-18(10-16(26)11-20(19)25)14(2)30-24(33)15(3)32/h4-11,14-15,32H,12H2,1-3H3,(H,30,33)/t14-,15-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(triazol-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxypropanamide?
(2S)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(triazol-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxypropanamide has a molecular weight of 483.93 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(triazol-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxypropanamide is sourced from PubChem (CID 138661290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).