2-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide

C22H16F4N4O — CID 71277567

IUPAC2-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(F)cc3)cc12
InChIInChI=1S/C22H16F4N4O/c1-27-21(31)14-4-2-3-5-17(14)29-19-15-10-18(12-6-8-13(23)9-7-12)30-20(15)28-11-16(19)22(24,25)26/h2-11H,1H3,(H,27,31)(H2,28,29,30)
InChIKeyOBDQDVJBUMEZAF-UHFFFAOYSA-N
MW428.39 g/mol
LogP5.49
Rot. Bonds4

About 2-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide

2-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide (PubChem CID 71277567) has the molecular formula C22H16F4N4O and a molecular weight of 428.39 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide
PubChem CID71277567
Molecular FormulaC22H16F4N4O
Molecular Weight428.39 g/mol
Exact Mass428.13
IUPAC Name2-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(F)cc3)cc12
InChIInChI=1S/C22H16F4N4O/c1-27-21(31)14-4-2-3-5-17(14)29-19-15-10-18(12-6-8-13(23)9-7-12)30-20(15)28-11-16(19)22(24,25)26/h2-11H,1H3,(H,27,31)(H2,28,29,30)
InChIKeyOBDQDVJBUMEZAF-UHFFFAOYSA-N
XLogP5.49
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.39
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide (CID 71277567) is 2-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(F)cc3)cc12.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide?
The InChIKey is OBDQDVJBUMEZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O/c1-27-21(31)14-4-2-3-5-17(14)29-19-15-10-18(12-6-8-13(23)9-7-12)30-20(15)28-11-16(19)22(24,25)26/h2-11H,1H3,(H,27,31)(H2,28,29,30).
What are the key properties of 2-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide?
2-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide has a molecular weight of 428.39 g/mol, XLogP of 5.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 71277567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).