3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

C25H23F3N6O4 — CID 71295820

IUPAC3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4nc[nH]c34)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N6O2.C2HF3O2/c1-14(2)27-22(30)16-4-3-5-18(12-16)29-23(31)28-17-8-6-15(7-9-17)19-10-11-24-21-20(19)25-13-26-21;3-2(4,5)1(6)7/h3-14H,1-2H3,(H,27,30)(H,24,25,26)(H2,28,29,31);(H,6,7)
InChIKeyPCEUFMAHGSVXHX-UHFFFAOYSA-N
MW528.49 g/mol
LogP5.04
Rot. Bonds5

About 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 71295820) has the molecular formula C25H23F3N6O4 and a molecular weight of 528.49 g/mol. Its IUPAC name is 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID71295820
Molecular FormulaC25H23F3N6O4
Molecular Weight528.49 g/mol
Exact Mass528.17
IUPAC Name3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4nc[nH]c34)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N6O2.C2HF3O2/c1-14(2)27-22(30)16-4-3-5-18(12-16)29-23(31)28-17-8-6-15(7-9-17)19-10-11-24-21-20(19)25-13-26-21;3-2(4,5)1(6)7/h3-14H,1-2H3,(H,27,30)(H,24,25,26)(H2,28,29,31);(H,6,7)
InChIKeyPCEUFMAHGSVXHX-UHFFFAOYSA-N
XLogP5.04
TPSA149.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 55.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (CID 71295820) is 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ccnc4nc[nH]c34)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is PCEUFMAHGSVXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2.C2HF3O2/c1-14(2)27-22(30)16-4-3-5-18(12-16)29-23(31)28-17-8-6-15(7-9-17)19-10-11-24-21-20(19)25-13-26-21;3-2(4,5)1(6)7/h3-14H,1-2H3,(H,27,30)(H,24,25,26)(H2,28,29,31);(H,6,7).
What are the key properties of 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 528.49 g/mol, XLogP of 5.04, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71295820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).