5-tert-butyl-N-[3-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide

C31H39N7O3 — CID 53377589

IUPAC5-tert-butyl-N-[3-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide
SMILESCOCCCN1CCN(c2cncc(-c3cn(-c4cc(NC(=O)c5ccc(C(C)(C)C)o5)ccc4C)nn3)c2)CC1
InChIInChI=1S/C31H39N7O3/c1-22-7-8-24(33-30(39)28-9-10-29(41-28)31(2,3)4)18-27(22)38-21-26(34-35-38)23-17-25(20-32-19-23)37-14-12-36(13-15-37)11-6-16-40-5/h7-10,17-21H,6,11-16H2,1-5H3,(H,33,39)
InChIKeyBMSGGODTVOHPOI-UHFFFAOYSA-N
MW557.70 g/mol
LogP4.94
Rot. Bonds9

About 5-tert-butyl-N-[3-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide

5-tert-butyl-N-[3-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide (PubChem CID 53377589) has the molecular formula C31H39N7O3 and a molecular weight of 557.70 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[3-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide
PubChem CID53377589
Molecular FormulaC31H39N7O3
Molecular Weight557.70 g/mol
Exact Mass557.31
IUPAC Name5-tert-butyl-N-[3-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide
SMILESCOCCCN1CCN(c2cncc(-c3cn(-c4cc(NC(=O)c5ccc(C(C)(C)C)o5)ccc4C)nn3)c2)CC1
InChIInChI=1S/C31H39N7O3/c1-22-7-8-24(33-30(39)28-9-10-29(41-28)31(2,3)4)18-27(22)38-21-26(34-35-38)23-17-25(20-32-19-23)37-14-12-36(13-15-37)11-6-16-40-5/h7-10,17-21H,6,11-16H2,1-5H3,(H,33,39)
InChIKeyBMSGGODTVOHPOI-UHFFFAOYSA-N
XLogP4.94
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[3-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[3-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide (CID 53377589) is 5-tert-butyl-N-[3-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[3-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[3-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide is COCCCN1CCN(c2cncc(-c3cn(-c4cc(NC(=O)c5ccc(C(C)(C)C)o5)ccc4C)nn3)c2)CC1.
What is the InChIKey of 5-tert-butyl-N-[3-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide?
The InChIKey is BMSGGODTVOHPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O3/c1-22-7-8-24(33-30(39)28-9-10-29(41-28)31(2,3)4)18-27(22)38-21-26(34-35-38)23-17-25(20-32-19-23)37-14-12-36(13-15-37)11-6-16-40-5/h7-10,17-21H,6,11-16H2,1-5H3,(H,33,39).
What are the key properties of 5-tert-butyl-N-[3-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide?
5-tert-butyl-N-[3-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide has a molecular weight of 557.70 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[3-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide is sourced from PubChem (CID 53377589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).