N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxyacetamide

C25H23ClF2N4O3 — CID 138661050

IUPACN-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxyacetamide
SMILESCC[C@H](NC(=O)CO)c1cc(F)cc(Cl)c1COc1cccc2c(-n3cc(F)cn3)cc(C)nc12
InChIInChI=1S/C25H23ClF2N4O3/c1-3-21(31-24(34)12-33)18-8-15(27)9-20(26)19(18)13-35-23-6-4-5-17-22(7-14(2)30-25(17)23)32-11-16(28)10-29-32/h4-11,21,33H,3,12-13H2,1-2H3,(H,31,34)/t21-/m0/s1
InChIKeySPDNGVOAVSBQOQ-NRFANRHFSA-N
MW500.93 g/mol
LogP4.80
Rot. Bonds8

About N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxyacetamide

N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxyacetamide (PubChem CID 138661050) has the molecular formula C25H23ClF2N4O3 and a molecular weight of 500.93 g/mol. Its IUPAC name is N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxyacetamide
PubChem CID138661050
Molecular FormulaC25H23ClF2N4O3
Molecular Weight500.93 g/mol
Exact Mass500.14
IUPAC NameN-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxyacetamide
SMILESCC[C@H](NC(=O)CO)c1cc(F)cc(Cl)c1COc1cccc2c(-n3cc(F)cn3)cc(C)nc12
InChIInChI=1S/C25H23ClF2N4O3/c1-3-21(31-24(34)12-33)18-8-15(27)9-20(26)19(18)13-35-23-6-4-5-17-22(7-14(2)30-25(17)23)32-11-16(28)10-29-32/h4-11,21,33H,3,12-13H2,1-2H3,(H,31,34)/t21-/m0/s1
InChIKeySPDNGVOAVSBQOQ-NRFANRHFSA-N
XLogP4.80
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.93
LogP ≤ 54.80
H-Bond Donors ≤ 52
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
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-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]propyl]-2-(difluoromethoxy)acetamide
CID 167066215
(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]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-[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-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-2-(trifluoromethoxy)acetamide
CID 154623278
N-[[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]methyl]-2,3-dihydroxypropanamide
CID 138660850
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]ethyl]-1,3-oxazole-4-carboxamide
CID 167066177

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxyacetamide?
The IUPAC name of N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxyacetamide (CID 138661050) is N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxyacetamide?
The canonical SMILES for N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxyacetamide is CC[C@H](NC(=O)CO)c1cc(F)cc(Cl)c1COc1cccc2c(-n3cc(F)cn3)cc(C)nc12.
What is the InChIKey of N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxyacetamide?
The InChIKey is SPDNGVOAVSBQOQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23ClF2N4O3/c1-3-21(31-24(34)12-33)18-8-15(27)9-20(26)19(18)13-35-23-6-4-5-17-22(7-14(2)30-25(17)23)32-11-16(28)10-29-32/h4-11,21,33H,3,12-13H2,1-2H3,(H,31,34)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxyacetamide?
N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxyacetamide has a molecular weight of 500.93 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxyacetamide is sourced from PubChem (CID 138661050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).