N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]propyl]-2-(difluoromethoxy)acetamide

C27H26ClF3N4O3 — CID 167066215

IUPACN-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]propyl]-2-(difluoromethoxy)acetamide
SMILESCC[C@H](NC(=O)COC(F)F)c1cc(C)cc(Cl)c1COc1cccc2c(-n3cc(F)cn3)cc(C)nc12
InChIInChI=1S/C27H26ClF3N4O3/c1-4-22(34-25(36)14-38-27(30)31)19-8-15(2)9-21(28)20(19)13-37-24-7-5-6-18-23(10-16(3)33-26(18)24)35-12-17(29)11-32-35/h5-12,22,27H,4,13-14H2,1-3H3,(H,34,36)/t22-/m0/s1
InChIKeyAJUDCMBLNLTMAM-QFIPXVFZSA-N
MW546.98 g/mol
LogP6.22
Rot. Bonds10

About N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]propyl]-2-(difluoromethoxy)acetamide

N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]propyl]-2-(difluoromethoxy)acetamide (PubChem CID 167066215) has the molecular formula C27H26ClF3N4O3 and a molecular weight of 546.98 g/mol. Its IUPAC name is N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]propyl]-2-(difluoromethoxy)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]propyl]-2-(difluoromethoxy)acetamide
PubChem CID167066215
Molecular FormulaC27H26ClF3N4O3
Molecular Weight546.98 g/mol
Exact Mass546.16
IUPAC NameN-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]propyl]-2-(difluoromethoxy)acetamide
SMILESCC[C@H](NC(=O)COC(F)F)c1cc(C)cc(Cl)c1COc1cccc2c(-n3cc(F)cn3)cc(C)nc12
InChIInChI=1S/C27H26ClF3N4O3/c1-4-22(34-25(36)14-38-27(30)31)19-8-15(2)9-21(28)20(19)13-37-24-7-5-6-18-23(10-16(3)33-26(18)24)35-12-17(29)11-32-35/h5-12,22,27H,4,13-14H2,1-3H3,(H,34,36)/t22-/m0/s1
InChIKeyAJUDCMBLNLTMAM-QFIPXVFZSA-N
XLogP6.22
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.98
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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]propyl]-2-hydroxyacetamide
CID 138661050
(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-[(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
(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
CID 174022082
CID 174022082
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-[[2-methyl-4-(5-methyl-1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-2-(trifluoromethoxy)acetamide
CID 154623278
N-[(1R)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide
CID 138660721
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]propyl]-2-(difluoromethoxy)acetamide?
The IUPAC name of N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]propyl]-2-(difluoromethoxy)acetamide (CID 167066215) is N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]propyl]-2-(difluoromethoxy)acetamide.
What is the SMILES notation for N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]propyl]-2-(difluoromethoxy)acetamide?
The canonical SMILES for N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]propyl]-2-(difluoromethoxy)acetamide is CC[C@H](NC(=O)COC(F)F)c1cc(C)cc(Cl)c1COc1cccc2c(-n3cc(F)cn3)cc(C)nc12.
What is the InChIKey of N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]propyl]-2-(difluoromethoxy)acetamide?
The InChIKey is AJUDCMBLNLTMAM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26ClF3N4O3/c1-4-22(34-25(36)14-38-27(30)31)19-8-15(2)9-21(28)20(19)13-37-24-7-5-6-18-23(10-16(3)33-26(18)24)35-12-17(29)11-32-35/h5-12,22,27H,4,13-14H2,1-3H3,(H,34,36)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]propyl]-2-(difluoromethoxy)acetamide?
N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]propyl]-2-(difluoromethoxy)acetamide has a molecular weight of 546.98 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-chloro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]propyl]-2-(difluoromethoxy)acetamide is sourced from PubChem (CID 167066215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).