3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole

C25H22ClF3N4O — CID 67775799

IUPAC3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole
SMILESC[C@@H]1CCCN1CCc1cccc2ccc(-c3cc(-c4ncc(C(F)(F)F)cc4Cl)no3)nc12
InChIInChI=1S/C25H22ClF3N4O/c1-15-4-3-10-33(15)11-9-17-6-2-5-16-7-8-20(31-23(16)17)22-13-21(32-34-22)24-19(26)12-18(14-30-24)25(27,28)29/h2,5-8,12-15H,3-4,9-11H2,1H3/t15-/m1/s1
InChIKeyNEJUUDOVPVJHHB-OAHLLOKOSA-N
MW486.93 g/mol
LogP6.65
Rot. Bonds5

About 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole

3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole (PubChem CID 67775799) has the molecular formula C25H22ClF3N4O and a molecular weight of 486.93 g/mol. Its IUPAC name is 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole
PubChem CID67775799
Molecular FormulaC25H22ClF3N4O
Molecular Weight486.93 g/mol
Exact Mass486.14
IUPAC Name3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole
SMILESC[C@@H]1CCCN1CCc1cccc2ccc(-c3cc(-c4ncc(C(F)(F)F)cc4Cl)no3)nc12
InChIInChI=1S/C25H22ClF3N4O/c1-15-4-3-10-33(15)11-9-17-6-2-5-16-7-8-20(31-23(16)17)22-13-21(32-34-22)24-19(26)12-18(14-30-24)25(27,28)29/h2,5-8,12-15H,3-4,9-11H2,1H3/t15-/m1/s1
InChIKeyNEJUUDOVPVJHHB-OAHLLOKOSA-N
XLogP6.65
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.93
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole?
The IUPAC name of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole (CID 67775799) is 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole?
The canonical SMILES for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole is C[C@@H]1CCCN1CCc1cccc2ccc(-c3cc(-c4ncc(C(F)(F)F)cc4Cl)no3)nc12.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole?
The InChIKey is NEJUUDOVPVJHHB-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22ClF3N4O/c1-15-4-3-10-33(15)11-9-17-6-2-5-16-7-8-20(31-23(16)17)22-13-21(32-34-22)24-19(26)12-18(14-30-24)25(27,28)29/h2,5-8,12-15H,3-4,9-11H2,1H3/t15-/m1/s1.
What are the key properties of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole?
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole has a molecular weight of 486.93 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole is sourced from PubChem (CID 67775799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).