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

C22H16FN5O — CID 71608474

IUPAC2-[[5-cyano-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1c(C#N)cnc2[nH]c(-c3ccc(F)cc3)cc12
InChIInChI=1S/C22H16FN5O/c1-25-22(29)16-4-2-3-5-18(16)27-20-14(11-24)12-26-21-17(20)10-19(28-21)13-6-8-15(23)9-7-13/h2-10,12H,1H3,(H,25,29)(H2,26,27,28)
InChIKeyKTPJZSHOXLWCOW-UHFFFAOYSA-N
MW385.40 g/mol
LogP4.34
Rot. Bonds4

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

2-[[5-cyano-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide (PubChem CID 71608474) has the molecular formula C22H16FN5O and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[[5-cyano-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-cyano-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide
PubChem CID71608474
Molecular FormulaC22H16FN5O
Molecular Weight385.40 g/mol
Exact Mass385.13
IUPAC Name2-[[5-cyano-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1c(C#N)cnc2[nH]c(-c3ccc(F)cc3)cc12
InChIInChI=1S/C22H16FN5O/c1-25-22(29)16-4-2-3-5-18(16)27-20-14(11-24)12-26-21-17(20)10-19(28-21)13-6-8-15(23)9-7-13/h2-10,12H,1H3,(H,25,29)(H2,26,27,28)
InChIKeyKTPJZSHOXLWCOW-UHFFFAOYSA-N
XLogP4.34
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-cyano-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide (CID 71608474) is 2-[[5-cyano-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-cyano-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-cyano-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1c(C#N)cnc2[nH]c(-c3ccc(F)cc3)cc12.
What is the InChIKey of 2-[[5-cyano-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide?
The InChIKey is KTPJZSHOXLWCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O/c1-25-22(29)16-4-2-3-5-18(16)27-20-14(11-24)12-26-21-17(20)10-19(28-21)13-6-8-15(23)9-7-13/h2-10,12H,1H3,(H,25,29)(H2,26,27,28).
What are the key properties of 2-[[5-cyano-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide?
2-[[5-cyano-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide has a molecular weight of 385.40 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 71608474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).