6-[4-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide

C24H22F3N3O3 — CID 86272606

IUPAC6-[4-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)c(CN4CC[C@H](O)C4)c3)cc2)n1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)20-9-8-19(12-16(20)13-30-11-10-17(31)14-30)33-18-6-4-15(5-7-18)21-2-1-3-22(29-21)23(28)32/h1-9,12,17,31H,10-11,13-14H2,(H2,28,32)/t17-/m0/s1
InChIKeyNABXXLZWTARKII-KRWDZBQOSA-N
MW457.45 g/mol
LogP4.23
Rot. Bonds6

About 6-[4-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide

6-[4-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide (PubChem CID 86272606) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 6-[4-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
PubChem CID86272606
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name6-[4-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)c(CN4CC[C@H](O)C4)c3)cc2)n1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)20-9-8-19(12-16(20)13-30-11-10-17(31)14-30)33-18-6-4-15(5-7-18)21-2-1-3-22(29-21)23(28)32/h1-9,12,17,31H,10-11,13-14H2,(H2,28,32)/t17-/m0/s1
InChIKeyNABXXLZWTARKII-KRWDZBQOSA-N
XLogP4.23
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-[4-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide (CID 86272606) is 6-[4-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-[4-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide is NC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)c(CN4CC[C@H](O)C4)c3)cc2)n1.
What is the InChIKey of 6-[4-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
The InChIKey is NABXXLZWTARKII-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c25-24(26,27)20-9-8-19(12-16(20)13-30-11-10-17(31)14-30)33-18-6-4-15(5-7-18)21-2-1-3-22(29-21)23(28)32/h1-9,12,17,31H,10-11,13-14H2,(H2,28,32)/t17-/m0/s1.
What are the key properties of 6-[4-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide?
6-[4-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide has a molecular weight of 457.45 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 86272606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).