2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline

C27H28F3N5 — CID 67773734

IUPAC2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline
SMILESCc1cc(C(F)(F)F)cc(-n2ncc(-c3ccc4cccc(CCN5CCC[C@H]5C)c4n3)c2C)n1
InChIInChI=1S/C27H28F3N5/c1-17-14-22(27(28,29)30)15-25(32-17)35-19(3)23(16-31-35)24-10-9-20-7-4-8-21(26(20)33-24)11-13-34-12-5-6-18(34)2/h4,7-10,14-16,18H,5-6,11-13H2,1-3H3/t18-/m1/s1
InChIKeyLRIYXYAQHHMYFL-GOSISDBHSA-N
MW479.55 g/mol
LogP6.14
Rot. Bonds5

About 2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline

2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline (PubChem CID 67773734) has the molecular formula C27H28F3N5 and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline.

Molecular Properties

Compound Name2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline
PubChem CID67773734
Molecular FormulaC27H28F3N5
Molecular Weight479.55 g/mol
Exact Mass479.23
IUPAC Name2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline
SMILESCc1cc(C(F)(F)F)cc(-n2ncc(-c3ccc4cccc(CCN5CCC[C@H]5C)c4n3)c2C)n1
InChIInChI=1S/C27H28F3N5/c1-17-14-22(27(28,29)30)15-25(32-17)35-19(3)23(16-31-35)24-10-9-20-7-4-8-21(26(20)33-24)11-13-34-12-5-6-18(34)2/h4,7-10,14-16,18H,5-6,11-13H2,1-3H3/t18-/m1/s1
InChIKeyLRIYXYAQHHMYFL-GOSISDBHSA-N
XLogP6.14
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline?
The IUPAC name of 2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline (CID 67773734) is 2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline.
What is the SMILES notation for 2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline?
The canonical SMILES for 2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline is Cc1cc(C(F)(F)F)cc(-n2ncc(-c3ccc4cccc(CCN5CCC[C@H]5C)c4n3)c2C)n1.
What is the InChIKey of 2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline?
The InChIKey is LRIYXYAQHHMYFL-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28F3N5/c1-17-14-22(27(28,29)30)15-25(32-17)35-19(3)23(16-31-35)24-10-9-20-7-4-8-21(26(20)33-24)11-13-34-12-5-6-18(34)2/h4,7-10,14-16,18H,5-6,11-13H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline?
2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline has a molecular weight of 479.55 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-8-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline is sourced from PubChem (CID 67773734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).