N-[4-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

C31H33N5O3 — CID 170036493

IUPACN-[4-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCc1ccc(OCCC2CCOCC2)cc1-c1ccnc(NC(=O)c2nc3n(n2)C(c2ccccc2)CC3)c1
InChIInChI=1S/C31H33N5O3/c1-21-7-8-25(39-18-14-22-12-16-38-17-13-22)20-26(21)24-11-15-32-28(19-24)33-31(37)30-34-29-10-9-27(36(29)35-30)23-5-3-2-4-6-23/h2-8,11,15,19-20,22,27H,9-10,12-14,16-18H2,1H3,(H,32,33,37)
InChIKeyGBOMQDQPAQFWNT-UHFFFAOYSA-N
MW523.64 g/mol
LogP5.63
Rot. Bonds8

About N-[4-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

N-[4-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 170036493) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[4-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
PubChem CID170036493
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC NameN-[4-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCc1ccc(OCCC2CCOCC2)cc1-c1ccnc(NC(=O)c2nc3n(n2)C(c2ccccc2)CC3)c1
InChIInChI=1S/C31H33N5O3/c1-21-7-8-25(39-18-14-22-12-16-38-17-13-22)20-26(21)24-11-15-32-28(19-24)33-31(37)30-34-29-10-9-27(36(29)35-30)23-5-3-2-4-6-23/h2-8,11,15,19-20,22,27H,9-10,12-14,16-18H2,1H3,(H,32,33,37)
InChIKeyGBOMQDQPAQFWNT-UHFFFAOYSA-N
XLogP5.63
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The IUPAC name of N-[4-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (CID 170036493) is N-[4-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.
What is the SMILES notation for N-[4-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The canonical SMILES for N-[4-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is Cc1ccc(OCCC2CCOCC2)cc1-c1ccnc(NC(=O)c2nc3n(n2)C(c2ccccc2)CC3)c1.
What is the InChIKey of N-[4-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The InChIKey is GBOMQDQPAQFWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-21-7-8-25(39-18-14-22-12-16-38-17-13-22)20-26(21)24-11-15-32-28(19-24)33-31(37)30-34-29-10-9-27(36(29)35-30)23-5-3-2-4-6-23/h2-8,11,15,19-20,22,27H,9-10,12-14,16-18H2,1H3,(H,32,33,37).
What are the key properties of N-[4-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
N-[4-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-methyl-5-[2-(oxan-4-yl)ethoxy]phenyl]-2-pyridinyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is sourced from PubChem (CID 170036493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).