CID 174022082

C27H22BClF4N4O4 — CID 174022082

IUPAC—
SMILES[B][C@@]1(c2cc(F)cc(Cl)c2COc2cccc3c(-n4cc(F)cn4)cc(C)nc23)COCCN1C(=O)COC(F)F
InChIInChI=1S/C27H22BClF4N4O4/c1-15-7-22(37-11-17(31)10-34-37)18-3-2-4-23(25(18)35-15)40-12-19-20(8-16(30)9-21(19)29)27(28)14-39-6-5-36(27)24(38)13-41-26(32)33/h2-4,7-11,26H,5-6,12-14H2,1H3/t27-/m0/s1
InChIKeyUZUNJUUUEJDBQT-MHZLTWQESA-N
MW588.75 g/mol
LogP4.66
Rot. Bonds8

About CID 174022082

CID 174022082 (PubChem CID 174022082) has the molecular formula C27H22BClF4N4O4 and a molecular weight of 588.75 g/mol.

Molecular Properties

Compound NameCID 174022082
PubChem CID174022082
Molecular FormulaC27H22BClF4N4O4
Molecular Weight588.75 g/mol
Exact Mass588.14
IUPAC Name—
SMILES[B][C@@]1(c2cc(F)cc(Cl)c2COc2cccc3c(-n4cc(F)cn4)cc(C)nc23)COCCN1C(=O)COC(F)F
InChIInChI=1S/C27H22BClF4N4O4/c1-15-7-22(37-11-17(31)10-34-37)18-3-2-4-23(25(18)35-15)40-12-19-20(8-16(30)9-21(19)29)27(28)14-39-6-5-36(27)24(38)13-41-26(32)33/h2-4,7-11,26H,5-6,12-14H2,1H3/t27-/m0/s1
InChIKeyUZUNJUUUEJDBQT-MHZLTWQESA-N
XLogP4.66
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.75
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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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-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-5-methylphenyl]propyl]-2-(difluoromethoxy)acetamide
CID 167066215
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)-5-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]morpholin-3-one
CID 155319336
(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-[[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]methyl]-2,3-dihydroxypropanamide
CID 138660850
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
(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-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

Frequently Asked Questions

What is the IUPAC name of CID 174022082?
The IUPAC name of CID 174022082 (CID 174022082) is not available.
What is the SMILES notation for CID 174022082?
The canonical SMILES for CID 174022082 is [B][C@@]1(c2cc(F)cc(Cl)c2COc2cccc3c(-n4cc(F)cn4)cc(C)nc23)COCCN1C(=O)COC(F)F.
What is the InChIKey of CID 174022082?
The InChIKey is UZUNJUUUEJDBQT-MHZLTWQESA-N. The full InChI is InChI=1S/C27H22BClF4N4O4/c1-15-7-22(37-11-17(31)10-34-37)18-3-2-4-23(25(18)35-15)40-12-19-20(8-16(30)9-21(19)29)27(28)14-39-6-5-36(27)24(38)13-41-26(32)33/h2-4,7-11,26H,5-6,12-14H2,1H3/t27-/m0/s1.
What are the key properties of CID 174022082?
CID 174022082 has a molecular weight of 588.75 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174022082 is sourced from PubChem (CID 174022082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).