3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole

C25H22ClF3N4O — CID 11720066

IUPAC3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole
SMILESC[C@@H]1CCCN1CCc1ccc2nc(-c3cc(-c4ncc(C(F)(F)F)cc4Cl)no3)ccc2c1
InChIInChI=1S/C25H22ClF3N4O/c1-15-3-2-9-33(15)10-8-16-4-6-20-17(11-16)5-7-21(31-20)23-13-22(32-34-23)24-19(26)12-18(14-30-24)25(27,28)29/h4-7,11-15H,2-3,8-10H2,1H3/t15-/m1/s1
InChIKeyKMGBNFYLCYJPJX-OAHLLOKOSA-N
MW486.93 g/mol
LogP6.65
Rot. Bonds5

About 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole

3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole (PubChem CID 11720066) 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-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole
PubChem CID11720066
Molecular FormulaC25H22ClF3N4O
Molecular Weight486.93 g/mol
Exact Mass486.14
IUPAC Name3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole
SMILESC[C@@H]1CCCN1CCc1ccc2nc(-c3cc(-c4ncc(C(F)(F)F)cc4Cl)no3)ccc2c1
InChIInChI=1S/C25H22ClF3N4O/c1-15-3-2-9-33(15)10-8-16-4-6-20-17(11-16)5-7-21(31-20)23-13-22(32-34-23)24-19(26)12-18(14-30-24)25(27,28)29/h4-7,11-15H,2-3,8-10H2,1H3/t15-/m1/s1
InChIKeyKMGBNFYLCYJPJX-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-[6-[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-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole (CID 11720066) is 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[6-[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-[6-[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-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole is C[C@@H]1CCCN1CCc1ccc2nc(-c3cc(-c4ncc(C(F)(F)F)cc4Cl)no3)ccc2c1.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole?
The InChIKey is KMGBNFYLCYJPJX-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22ClF3N4O/c1-15-3-2-9-33(15)10-8-16-4-6-20-17(11-16)5-7-21(31-20)23-13-22(32-34-23)24-19(26)12-18(14-30-24)25(27,28)29/h4-7,11-15H,2-3,8-10H2,1H3/t15-/m1/s1.
What are the key properties of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole?
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[6-[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-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-1,2-oxazole is sourced from PubChem (CID 11720066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).