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

C21H21N5OS — CID 143499422

IUPACN-[2-(aminomethyl)-3-pyridin-4-ylpropyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNCC(CNC(=O)c1ccc(-c2ccnc3[nH]ccc23)s1)Cc1ccncc1
InChIInChI=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)
InChIKeyPKBJMHXYVFWJCE-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.23
Rot. Bonds7

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 NameN-[2-(aminomethyl)-3-pyridin-4-ylpropyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
PubChem CID143499422
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC NameN-[2-(aminomethyl)-3-pyridin-4-ylpropyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
SMILESNCC(CNC(=O)c1ccc(-c2ccnc3[nH]ccc23)s1)Cc1ccncc1
InChIInChI=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)
InChIKeyPKBJMHXYVFWJCE-UHFFFAOYSA-N
XLogP3.23
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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).