2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3-oxazole-5-carboxamide

C22H14Cl2FN5O2 — CID 139341050

IUPAC2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3-oxazole-5-carboxamide
SMILESO=C(NCc1cnc2[nH]cc(Cl)c2c1)c1cnc(Cc2cc(F)c3ncc(Cl)cc3c2)o1
InChIInChI=1S/C22H14Cl2FN5O2/c23-14-5-13-1-11(3-17(25)20(13)27-8-14)4-19-26-10-18(32-19)22(31)30-7-12-2-15-16(24)9-29-21(15)28-6-12/h1-3,5-6,8-10H,4,7H2,(H,28,29)(H,30,31)
InChIKeyULHPNWBRPGUEER-UHFFFAOYSA-N
MW470.29 g/mol
LogP5.07
Rot. Bonds5

About 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3-oxazole-5-carboxamide

2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3-oxazole-5-carboxamide (PubChem CID 139341050) has the molecular formula C22H14Cl2FN5O2 and a molecular weight of 470.29 g/mol. Its IUPAC name is 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3-oxazole-5-carboxamide
PubChem CID139341050
Molecular FormulaC22H14Cl2FN5O2
Molecular Weight470.29 g/mol
Exact Mass469.05
IUPAC Name2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3-oxazole-5-carboxamide
SMILESO=C(NCc1cnc2[nH]cc(Cl)c2c1)c1cnc(Cc2cc(F)c3ncc(Cl)cc3c2)o1
InChIInChI=1S/C22H14Cl2FN5O2/c23-14-5-13-1-11(3-17(25)20(13)27-8-14)4-19-26-10-18(32-19)22(31)30-7-12-2-15-16(24)9-29-21(15)28-6-12/h1-3,5-6,8-10H,4,7H2,(H,28,29)(H,30,31)
InChIKeyULHPNWBRPGUEER-UHFFFAOYSA-N
XLogP5.07
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.29
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3-oxazole-5-carboxamide with MolForge

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Related Compounds

N-[(3-chloro-4-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-1,3-oxazole-5-carboxamide
CID 139330305
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 134178028
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-4-(difluoromethyl)-1,3-oxazole-5-carboxamide
CID 139330009
5-chloro-N-[(3-cyano-4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 171679463
methyl 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylate
CID 118665111
3-chloro-6-[[4-[(3-chloro-4-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]quinoline-8-carboxamide;ethane
CID 145002044
N-[(3-chloro-1H-indol-5-yl)methyl]-2-[(3-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide
CID 118213098
5-chloro-N-[(3,4-difluorophenyl)methyl]furan-2-carboxamide
CID 103612091
4-[(3-chloro-4-fluorophenyl)methyl]-1-[(2S)-1-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 162449994
4-chloro-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 81227434
5-(aminomethyl)-6-methylpyridin-2-amine;N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane
CID 160509135
6-[[4-[(3-chloro-6-fluoro-1H-indol-5-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxamide
CID 146325917

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3-oxazole-5-carboxamide (CID 139341050) is 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3-oxazole-5-carboxamide is O=C(NCc1cnc2[nH]cc(Cl)c2c1)c1cnc(Cc2cc(F)c3ncc(Cl)cc3c2)o1.
What is the InChIKey of 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3-oxazole-5-carboxamide?
The InChIKey is ULHPNWBRPGUEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2FN5O2/c23-14-5-13-1-11(3-17(25)20(13)27-8-14)4-19-26-10-18(32-19)22(31)30-7-12-2-15-16(24)9-29-21(15)28-6-12/h1-3,5-6,8-10H,4,7H2,(H,28,29)(H,30,31).
What are the key properties of 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3-oxazole-5-carboxamide?
2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3-oxazole-5-carboxamide has a molecular weight of 470.29 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 139341050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).