N-[2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide

C26H23F3N4O3 — CID 118341199

IUPACN-[2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)(CO)n1cc(C(=O)c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)ccn2)c2cnccc21
InChIInChI=1S/C26H23F3N4O3/c1-25(2,15-34)33-14-20(19-13-30-8-7-22(19)33)24(36)21-12-18(6-9-31-21)32-23(35)11-16-4-3-5-17(10-16)26(27,28)29/h3-10,12-14,34H,11,15H2,1-2H3,(H,31,32,35)
InChIKeyKBZKYEQCBWUSES-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.59
Rot. Bonds7

About N-[2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 118341199) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID118341199
Molecular FormulaC26H23F3N4O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC NameN-[2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)(CO)n1cc(C(=O)c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)ccn2)c2cnccc21
InChIInChI=1S/C26H23F3N4O3/c1-25(2,15-34)33-14-20(19-13-30-8-7-22(19)33)24(36)21-12-18(6-9-31-21)32-23(35)11-16-4-3-5-17(10-16)26(27,28)29/h3-10,12-14,34H,11,15H2,1-2H3,(H,31,32,35)
InChIKeyKBZKYEQCBWUSES-UHFFFAOYSA-N
XLogP4.59
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 118341199) is N-[2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide is CC(C)(CO)n1cc(C(=O)c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)ccn2)c2cnccc21.
What is the InChIKey of N-[2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KBZKYEQCBWUSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-25(2,15-34)33-14-20(19-13-30-8-7-22(19)33)24(36)21-12-18(6-9-31-21)32-23(35)11-16-4-3-5-17(10-16)26(27,28)29/h3-10,12-14,34H,11,15H2,1-2H3,(H,31,32,35).
What are the key properties of N-[2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 496.49 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[3,2-c]pyridine-3-carbonyl]-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 118341199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).