2-(4-fluorophenyl)-3-pyridin-4-yl-N-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

C23H17FN4S — CID 22965700

IUPAC2-(4-fluorophenyl)-3-pyridin-4-yl-N-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
SMILESFc1ccc(-c2[nH]c3nc(NCc4cccs4)ccc3c2-c2ccncc2)cc1
InChIInChI=1S/C23H17FN4S/c24-17-5-3-16(4-6-17)22-21(15-9-11-25-12-10-15)19-7-8-20(27-23(19)28-22)26-14-18-2-1-13-29-18/h1-13H,14H2,(H2,26,27,28)
InChIKeyURMRYCKIGNAXRW-UHFFFAOYSA-N
MW400.48 g/mol
LogP6.10
Rot. Bonds5

About 2-(4-fluorophenyl)-3-pyridin-4-yl-N-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

2-(4-fluorophenyl)-3-pyridin-4-yl-N-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine (PubChem CID 22965700) has the molecular formula C23H17FN4S and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-pyridin-4-yl-N-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-pyridin-4-yl-N-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
PubChem CID22965700
Molecular FormulaC23H17FN4S
Molecular Weight400.48 g/mol
Exact Mass400.12
IUPAC Name2-(4-fluorophenyl)-3-pyridin-4-yl-N-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
SMILESFc1ccc(-c2[nH]c3nc(NCc4cccs4)ccc3c2-c2ccncc2)cc1
InChIInChI=1S/C23H17FN4S/c24-17-5-3-16(4-6-17)22-21(15-9-11-25-12-10-15)19-7-8-20(27-23(19)28-22)26-14-18-2-1-13-29-18/h1-13H,14H2,(H2,26,27,28)
InChIKeyURMRYCKIGNAXRW-UHFFFAOYSA-N
XLogP6.10
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-pyridin-4-yl-N-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine?
The IUPAC name of 2-(4-fluorophenyl)-3-pyridin-4-yl-N-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine (CID 22965700) is 2-(4-fluorophenyl)-3-pyridin-4-yl-N-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-3-pyridin-4-yl-N-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine?
The canonical SMILES for 2-(4-fluorophenyl)-3-pyridin-4-yl-N-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine is Fc1ccc(-c2[nH]c3nc(NCc4cccs4)ccc3c2-c2ccncc2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-pyridin-4-yl-N-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine?
The InChIKey is URMRYCKIGNAXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4S/c24-17-5-3-16(4-6-17)22-21(15-9-11-25-12-10-15)19-7-8-20(27-23(19)28-22)26-14-18-2-1-13-29-18/h1-13H,14H2,(H2,26,27,28).
What are the key properties of 2-(4-fluorophenyl)-3-pyridin-4-yl-N-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine?
2-(4-fluorophenyl)-3-pyridin-4-yl-N-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine has a molecular weight of 400.48 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-pyridin-4-yl-N-(thiophen-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine is sourced from PubChem (CID 22965700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).