2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide

C25H21N7O2 — CID 46888676

IUPAC2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide
SMILESNC(=O)Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C25H21N7O2/c26-22(33)15-32-14-21(19-10-12-27-24-20(19)11-13-28-24)23(31-32)16-6-8-18(9-7-16)30-25(34)29-17-4-2-1-3-5-17/h1-14H,15H2,(H2,26,33)(H,27,28)(H2,29,30,34)
InChIKeyUNYZXVQYBXGDJS-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.22
Rot. Bonds6

About 2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide

2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide (PubChem CID 46888676) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide
PubChem CID46888676
Molecular FormulaC25H21N7O2
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide
SMILESNC(=O)Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C25H21N7O2/c26-22(33)15-32-14-21(19-10-12-27-24-20(19)11-13-28-24)23(31-32)16-6-8-18(9-7-16)30-25(34)29-17-4-2-1-3-5-17/h1-14H,15H2,(H2,26,33)(H,27,28)(H2,29,30,34)
InChIKeyUNYZXVQYBXGDJS-UHFFFAOYSA-N
XLogP4.22
TPSA130.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide?
The IUPAC name of 2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide (CID 46888676) is 2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide?
The canonical SMILES for 2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide is NC(=O)Cn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of 2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide?
The InChIKey is UNYZXVQYBXGDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c26-22(33)15-32-14-21(19-10-12-27-24-20(19)11-13-28-24)23(31-32)16-6-8-18(9-7-16)30-25(34)29-17-4-2-1-3-5-17/h1-14H,15H2,(H2,26,33)(H,27,28)(H2,29,30,34).
What are the key properties of 2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide?
2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide has a molecular weight of 451.49 g/mol, XLogP of 4.22, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(phenylcarbamoylamino)phenyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 46888676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).