2-[4-[6-[cyclopropyl(formyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N-(2,2,2-trifluoroethyl)acetamide

C21H19F3N4O2 — CID 154633765

IUPAC2-[4-[6-[cyclopropyl(formyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=CN(c1cc(-c2ccc(CC(=O)NCC(F)(F)F)cc2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)11-26-19(30)9-13-1-3-14(4-2-13)17-10-18(28(12-29)15-5-6-15)27-20-16(17)7-8-25-20/h1-4,7-8,10,12,15H,5-6,9,11H2,(H,25,27)(H,26,30)
InChIKeyUBMJOHKAVHKOQD-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.58
Rot. Bonds7

About 2-[4-[6-[cyclopropyl(formyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[4-[6-[cyclopropyl(formyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 154633765) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-[4-[6-[cyclopropyl(formyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-[6-[cyclopropyl(formyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID154633765
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name2-[4-[6-[cyclopropyl(formyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=CN(c1cc(-c2ccc(CC(=O)NCC(F)(F)F)cc2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)11-26-19(30)9-13-1-3-14(4-2-13)17-10-18(28(12-29)15-5-6-15)27-20-16(17)7-8-25-20/h1-4,7-8,10,12,15H,5-6,9,11H2,(H,25,27)(H,26,30)
InChIKeyUBMJOHKAVHKOQD-UHFFFAOYSA-N
XLogP3.58
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[cyclopropyl(formyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-[6-[cyclopropyl(formyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 154633765) is 2-[4-[6-[cyclopropyl(formyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-[6-[cyclopropyl(formyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-[6-[cyclopropyl(formyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N-(2,2,2-trifluoroethyl)acetamide is O=CN(c1cc(-c2ccc(CC(=O)NCC(F)(F)F)cc2)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of 2-[4-[6-[cyclopropyl(formyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is UBMJOHKAVHKOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)11-26-19(30)9-13-1-3-14(4-2-13)17-10-18(28(12-29)15-5-6-15)27-20-16(17)7-8-25-20/h1-4,7-8,10,12,15H,5-6,9,11H2,(H,25,27)(H,26,30).
What are the key properties of 2-[4-[6-[cyclopropyl(formyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-[6-[cyclopropyl(formyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 416.40 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[cyclopropyl(formyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 154633765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).