N-[3-[[2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]phenyl]acetamide

C22H17F3N4O — CID 155567663

IUPACN-[3-[[2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nccc3[nH]c(-c4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C22H17F3N4O/c1-13(30)27-16-6-3-7-17(11-16)28-21-18-12-20(29-19(18)8-9-26-21)14-4-2-5-15(10-14)22(23,24)25/h2-12,29H,1H3,(H,26,28)(H,27,30)
InChIKeySHIDIQYXWLKQIX-UHFFFAOYSA-N
MW410.40 g/mol
LogP5.95
Rot. Bonds4

About N-[3-[[2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]phenyl]acetamide

N-[3-[[2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]phenyl]acetamide (PubChem CID 155567663) has the molecular formula C22H17F3N4O and a molecular weight of 410.40 g/mol. Its IUPAC name is N-[3-[[2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]phenyl]acetamide
PubChem CID155567663
Molecular FormulaC22H17F3N4O
Molecular Weight410.40 g/mol
Exact Mass410.14
IUPAC NameN-[3-[[2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nccc3[nH]c(-c4cccc(C(F)(F)F)c4)cc23)c1
InChIInChI=1S/C22H17F3N4O/c1-13(30)27-16-6-3-7-17(11-16)28-21-18-12-20(29-19(18)8-9-26-21)14-4-2-5-15(10-14)22(23,24)25/h2-12,29H,1H3,(H,26,28)(H,27,30)
InChIKeySHIDIQYXWLKQIX-UHFFFAOYSA-N
XLogP5.95
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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US10399987, Example 20
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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]phenyl]acetamide (CID 155567663) is N-[3-[[2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2nccc3[nH]c(-c4cccc(C(F)(F)F)c4)cc23)c1.
What is the InChIKey of N-[3-[[2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]phenyl]acetamide?
The InChIKey is SHIDIQYXWLKQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O/c1-13(30)27-16-6-3-7-17(11-16)28-21-18-12-20(29-19(18)8-9-26-21)14-4-2-5-15(10-14)22(23,24)25/h2-12,29H,1H3,(H,26,28)(H,27,30).
What are the key properties of N-[3-[[2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]phenyl]acetamide?
N-[3-[[2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]phenyl]acetamide has a molecular weight of 410.40 g/mol, XLogP of 5.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 155567663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).