2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C21H15F3N4O2 — CID 91142194

IUPAC2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1Nc1cccc2c(O)[nH]cc12
InChIInChI=1S/C21H15F3N4O2/c22-21(23,24)12-4-1-5-13(10-12)27-20(30)15-7-3-9-25-18(15)28-17-8-2-6-14-16(17)11-26-19(14)29/h1-11,26,29H,(H,25,28)(H,27,30)
InChIKeyHKMQTNFBKGZSAC-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.28
Rot. Bonds4

About 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 91142194) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID91142194
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1Nc1cccc2c(O)[nH]cc12
InChIInChI=1S/C21H15F3N4O2/c22-21(23,24)12-4-1-5-13(10-12)27-20(30)15-7-3-9-25-18(15)28-17-8-2-6-14-16(17)11-26-19(14)29/h1-11,26,29H,(H,25,28)(H,27,30)
InChIKeyHKMQTNFBKGZSAC-UHFFFAOYSA-N
XLogP5.28
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 91142194) is 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1Nc1cccc2c(O)[nH]cc12.
What is the InChIKey of 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is HKMQTNFBKGZSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c22-21(23,24)12-4-1-5-13(10-12)27-20(30)15-7-3-9-25-18(15)28-17-8-2-6-14-16(17)11-26-19(14)29/h1-11,26,29H,(H,25,28)(H,27,30).
What are the key properties of 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 412.37 g/mol, XLogP of 5.28, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 91142194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).