N-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxy-N-methylpropanamide

C26H25ClF2N4O3 — CID 155045638

IUPACN-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxy-N-methylpropanamide
SMILESCc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cc(F)cc3C(C)N(C)C(=O)C(C)O)c2n1
InChIInChI=1S/C26H25ClF2N4O3/c1-14-8-23(33-12-18(29)11-30-33)19-6-5-7-24(25(19)31-14)36-13-21-20(9-17(28)10-22(21)27)15(2)32(4)26(35)16(3)34/h5-12,15-16,34H,13H2,1-4H3
InChIKeyMLCQTOXJWBLSKG-UHFFFAOYSA-N
MW514.96 g/mol
LogP5.14
Rot. Bonds7

About N-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxy-N-methylpropanamide

N-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxy-N-methylpropanamide (PubChem CID 155045638) has the molecular formula C26H25ClF2N4O3 and a molecular weight of 514.96 g/mol. Its IUPAC name is N-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxy-N-methylpropanamide.

Molecular Properties

Compound NameN-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxy-N-methylpropanamide
PubChem CID155045638
Molecular FormulaC26H25ClF2N4O3
Molecular Weight514.96 g/mol
Exact Mass514.16
IUPAC NameN-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxy-N-methylpropanamide
SMILESCc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cc(F)cc3C(C)N(C)C(=O)C(C)O)c2n1
InChIInChI=1S/C26H25ClF2N4O3/c1-14-8-23(33-12-18(29)11-30-33)19-6-5-7-24(25(19)31-14)36-13-21-20(9-17(28)10-22(21)27)15(2)32(4)26(35)16(3)34/h5-12,15-16,34H,13H2,1-4H3
InChIKeyMLCQTOXJWBLSKG-UHFFFAOYSA-N
XLogP5.14
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.96
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2,3-dihydroxypropanamide
CID 155045665
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-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
N-[[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]methyl]-2,3-dihydroxypropanamide
CID 138660850
N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide
CID 138661841
1-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]piperazin-2-one
CID 162715385
(5R)-1-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione
CID 175200412
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
(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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxy-N-methylpropanamide?
The IUPAC name of 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) is N-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxy-N-methylpropanamide.
What is the SMILES notation for N-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxy-N-methylpropanamide?
The canonical SMILES for N-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxy-N-methylpropanamide is Cc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cc(F)cc3C(C)N(C)C(=O)C(C)O)c2n1.
What is the InChIKey of N-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxy-N-methylpropanamide?
The InChIKey is MLCQTOXJWBLSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O3/c1-14-8-23(33-12-18(29)11-30-33)19-6-5-7-24(25(19)31-14)36-13-21-20(9-17(28)10-22(21)27)15(2)32(4)26(35)16(3)34/h5-12,15-16,34H,13H2,1-4H3.
What are the key properties of N-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxy-N-methylpropanamide?
N-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxy-N-methylpropanamide has a molecular weight of 514.96 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxy-N-methylpropanamide is sourced from PubChem (CID 155045638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).