N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-pyridin-3-ylthiophen-3-yl)methyl]pyrrole-3-carboxamide

C25H26N4OS — CID 90280284

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-pyridin-3-ylthiophen-3-yl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2cccnc2)c1
InChIInChI=1S/C25H26N4OS/c1-17-10-23(25(30)28-13-20-7-5-19(12-26)6-8-20)18(2)29(17)15-21-11-24(31-16-21)22-4-3-9-27-14-22/h3-11,14,16H,12-13,15,26H2,1-2H3,(H,28,30)
InChIKeyUIJXPAQBXCMOQM-UHFFFAOYSA-N
MW430.58 g/mol
LogP4.67
Rot. Bonds7

About N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-pyridin-3-ylthiophen-3-yl)methyl]pyrrole-3-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-pyridin-3-ylthiophen-3-yl)methyl]pyrrole-3-carboxamide (PubChem CID 90280284) has the molecular formula C25H26N4OS and a molecular weight of 430.58 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-pyridin-3-ylthiophen-3-yl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-pyridin-3-ylthiophen-3-yl)methyl]pyrrole-3-carboxamide
PubChem CID90280284
Molecular FormulaC25H26N4OS
Molecular Weight430.58 g/mol
Exact Mass430.18
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-pyridin-3-ylthiophen-3-yl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2cccnc2)c1
InChIInChI=1S/C25H26N4OS/c1-17-10-23(25(30)28-13-20-7-5-19(12-26)6-8-20)18(2)29(17)15-21-11-24(31-16-21)22-4-3-9-27-14-22/h3-11,14,16H,12-13,15,26H2,1-2H3,(H,28,30)
InChIKeyUIJXPAQBXCMOQM-UHFFFAOYSA-N
XLogP4.67
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-pyridin-3-ylthiophen-3-yl)methyl]pyrrole-3-carboxamide with MolForge

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Related Compounds

Pyrrolopyridine, 13
CID 16719973
Pyrrolopyridine, 15
CID 16719976
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CID 42606339
N-[4-(thiophene-2-carbonylamino)phenyl]pyridine-3-carboxamide
CID 668683
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-5-(6-methyl-3-pyridinyl)thiophene-2-carboxamide
CID 71714533
N-(3,5-dimethylphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolecarboxamide
CID 2742292
N-[2-(1H-indol-3-yl)ethyl]-3-methylthiophene-2-carboxamide
CID 17453466
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CID 5161671
5-(5-((benzylamino)methyl)pyridin-2-yl)-N-hydroxythiophene-2-carboxamide
CID 11617038
(5H,11H-Benzo[e]pyrrolo[1,2-a][1,4]diazepin-10-yl)-(4-thiophen-2-yl-phenyl)-methanone
CID 15298022
(4-Fluoro-4-{[(5-methyl-pyridin-2-ylmethyl)-amino]-methyl}-piperidin-1-yl)-thiophen-2-yl-methanone
CID 25265257
(4-Fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)(3-methylthiophen-2-yl)methanone
CID 42606103

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-pyridin-3-ylthiophen-3-yl)methyl]pyrrole-3-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-pyridin-3-ylthiophen-3-yl)methyl]pyrrole-3-carboxamide (CID 90280284) is N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-pyridin-3-ylthiophen-3-yl)methyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-pyridin-3-ylthiophen-3-yl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-pyridin-3-ylthiophen-3-yl)methyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2cccnc2)c1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-pyridin-3-ylthiophen-3-yl)methyl]pyrrole-3-carboxamide?
The InChIKey is UIJXPAQBXCMOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4OS/c1-17-10-23(25(30)28-13-20-7-5-19(12-26)6-8-20)18(2)29(17)15-21-11-24(31-16-21)22-4-3-9-27-14-22/h3-11,14,16H,12-13,15,26H2,1-2H3,(H,28,30).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-pyridin-3-ylthiophen-3-yl)methyl]pyrrole-3-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-pyridin-3-ylthiophen-3-yl)methyl]pyrrole-3-carboxamide has a molecular weight of 430.58 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[(5-pyridin-3-ylthiophen-3-yl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 90280284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).