N-[2-(aminomethyl)-3-pyridin-4-ylpropyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide

C21H21N5OS — CID 143499422

About N-[2-(aminomethyl)-3-pyridin-4-ylpropyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide

N-[2-(aminomethyl)-3-pyridin-4-ylpropyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (PubChem CID 143499422) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[2-(aminomethyl)-3-pyridin-4-ylpropyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(aminomethyl)-3-pyridin-4-ylpropyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
• PubChem CID: 143499422
• Molecular Formula: C21H21N5OS
• Molecular Weight: 391.50 g/mol
• Exact Mass: 391.15
• IUPAC Name: N-[2-(aminomethyl)-3-pyridin-4-ylpropyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
• SMILES: NCC(CNC(=O)c1ccc(-c2ccnc3[nH]ccc23)s1)Cc1ccncc1
• InChI: InChI=1S/C21H21N5OS/c22-12-15(11-14-3-7-23-8-4-14)13-26-21(27)19-2-1-18(28-19)16-5-9-24-20-17(16)6-10-25-20/h1-10,15H,11-13,22H2,(H,24,25)(H,26,27)
• InChIKey: PKBJMHXYVFWJCE-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 96.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.50
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)-3-pyridin-4-ylpropyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?

The IUPAC name of N-[2-(aminomethyl)-3-pyridin-4-ylpropyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide (CID 143499422) is N-[2-(aminomethyl)-3-pyridin-4-ylpropyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[2-(aminomethyl)-3-pyridin-4-ylpropyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[2-(aminomethyl)-3-pyridin-4-ylpropyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is NCC(CNC(=O)c1ccc(-c2ccnc3[nH]ccc23)s1)Cc1ccncc1.

What is the InChIKey of N-[2-(aminomethyl)-3-pyridin-4-ylpropyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?

The InChIKey is PKBJMHXYVFWJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c22-12-15(11-14-3-7-23-8-4-14)13-26-21(27)19-2-1-18(28-19)16-5-9-24-20-17(16)6-10-25-20/h1-10,15H,11-13,22H2,(H,24,25)(H,26,27).

What are the key properties of N-[2-(aminomethyl)-3-pyridin-4-ylpropyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide?

N-[2-(aminomethyl)-3-pyridin-4-ylpropyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(aminomethyl)-3-pyridin-4-ylpropyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 143499422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).