N-[[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]methyl]-2,3-dihydroxypropanamide

C24H21ClF2N4O4 — CID 138660850

IUPACN-[[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]methyl]-2,3-dihydroxypropanamide
SMILESCc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cc(F)cc3CNC(=O)C(O)CO)c2n1
InChIInChI=1S/C24H21ClF2N4O4/c1-13-5-20(31-10-16(27)9-29-31)17-3-2-4-22(23(17)30-13)35-12-18-14(6-15(26)7-19(18)25)8-28-24(34)21(33)11-32/h2-7,9-10,21,32-33H,8,11-12H2,1H3,(H,28,34)
InChIKeyXQYVXTGDUNAYIO-UHFFFAOYSA-N
MW502.91 g/mol
LogP3.21
Rot. Bonds8

About N-[[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]methyl]-2,3-dihydroxypropanamide

N-[[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]methyl]-2,3-dihydroxypropanamide (PubChem CID 138660850) has the molecular formula C24H21ClF2N4O4 and a molecular weight of 502.91 g/mol. Its IUPAC name is N-[[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]methyl]-2,3-dihydroxypropanamide.

Molecular Properties

Compound NameN-[[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]methyl]-2,3-dihydroxypropanamide
PubChem CID138660850
Molecular FormulaC24H21ClF2N4O4
Molecular Weight502.91 g/mol
Exact Mass502.12
IUPAC NameN-[[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]methyl]-2,3-dihydroxypropanamide
SMILESCc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cc(F)cc3CNC(=O)C(O)CO)c2n1
InChIInChI=1S/C24H21ClF2N4O4/c1-13-5-20(31-10-16(27)9-29-31)17-3-2-4-22(23(17)30-13)35-12-18-14(6-15(26)7-19(18)25)8-28-24(34)21(33)11-32/h2-7,9-10,21,32-33H,8,11-12H2,1H3,(H,28,34)
InChIKeyXQYVXTGDUNAYIO-UHFFFAOYSA-N
XLogP3.21
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.91
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxyacetamide
CID 138661050
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
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
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
(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
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
N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]propyl]-2-(difluoromethoxy)acetamide
CID 167066215
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 N-[[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]methyl]-2,3-dihydroxypropanamide?
The IUPAC name of N-[[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]methyl]-2,3-dihydroxypropanamide (CID 138660850) is N-[[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]methyl]-2,3-dihydroxypropanamide.
What is the SMILES notation for N-[[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]methyl]-2,3-dihydroxypropanamide?
The canonical SMILES for N-[[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]methyl]-2,3-dihydroxypropanamide is Cc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cc(F)cc3CNC(=O)C(O)CO)c2n1.
What is the InChIKey of N-[[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]methyl]-2,3-dihydroxypropanamide?
The InChIKey is XQYVXTGDUNAYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O4/c1-13-5-20(31-10-16(27)9-29-31)17-3-2-4-22(23(17)30-13)35-12-18-14(6-15(26)7-19(18)25)8-28-24(34)21(33)11-32/h2-7,9-10,21,32-33H,8,11-12H2,1H3,(H,28,34).
What are the key properties of N-[[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]methyl]-2,3-dihydroxypropanamide?
N-[[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]methyl]-2,3-dihydroxypropanamide has a molecular weight of 502.91 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]methyl]-2,3-dihydroxypropanamide is sourced from PubChem (CID 138660850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).