4-[(1E)-1-[(2-amino-2-oxoethylidene)amino]buta-1,3-dien-2-yl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

C23H21N7O2 — CID 163673985

IUPAC4-[(1E)-1-[(2-amino-2-oxoethylidene)amino]buta-1,3-dien-2-yl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
SMILESC=C/C(=C\N=C\C(N)=O)c1ccnc(C(=O)Nc2cccc(-c3nncn3C3CC3)c2)c1
InChIInChI=1S/C23H21N7O2/c1-2-15(12-25-13-21(24)31)16-8-9-26-20(11-16)23(32)28-18-5-3-4-17(10-18)22-29-27-14-30(22)19-6-7-19/h2-5,8-14,19H,1,6-7H2,(H2,24,31)(H,28,32)/b15-12+,25-13+
InChIKeyJFALXWLCSDELBQ-OHVBCZJISA-N
MW427.47 g/mol
LogP3.01
Rot. Bonds8

About 4-[(1E)-1-[(2-amino-2-oxoethylidene)amino]buta-1,3-dien-2-yl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

4-[(1E)-1-[(2-amino-2-oxoethylidene)amino]buta-1,3-dien-2-yl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide (PubChem CID 163673985) has the molecular formula C23H21N7O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[(1E)-1-[(2-amino-2-oxoethylidene)amino]buta-1,3-dien-2-yl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(1E)-1-[(2-amino-2-oxoethylidene)amino]buta-1,3-dien-2-yl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
PubChem CID163673985
Molecular FormulaC23H21N7O2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name4-[(1E)-1-[(2-amino-2-oxoethylidene)amino]buta-1,3-dien-2-yl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
SMILESC=C/C(=C\N=C\C(N)=O)c1ccnc(C(=O)Nc2cccc(-c3nncn3C3CC3)c2)c1
InChIInChI=1S/C23H21N7O2/c1-2-15(12-25-13-21(24)31)16-8-9-26-20(11-16)23(32)28-18-5-3-4-17(10-18)22-29-27-14-30(22)19-6-7-19/h2-5,8-14,19H,1,6-7H2,(H2,24,31)(H,28,32)/b15-12+,25-13+
InChIKeyJFALXWLCSDELBQ-OHVBCZJISA-N
XLogP3.01
TPSA128.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-pyridin-3-ylpyridine-2-carboxamide
CID 58102999
4-(2-anilino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 66900294
4-(6-tert-butyl-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 58103028
4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 58102924
4-[6-(cyclobutylmethyl)-3-pyridinyl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 158914878
N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3-pyridin-4-ylpyridine-2-carboxamide
CID 135365529
(3E)-4-(2-amino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-2-methyliminohexa-3,5-dienamide
CID 166691005
4-chloro-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 43070910
N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[6-(2-methylpropylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide;N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(6-methylsulfanyl-3-pyridinyl)pyridine-2-carboxamide
CID 118450802
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 38314118
N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-pyridinyl]-4-quinolin-3-ylpyridine-2-carboxamide
CID 58103059
4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide
CID 58102989

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-1-[(2-amino-2-oxoethylidene)amino]buta-1,3-dien-2-yl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 4-[(1E)-1-[(2-amino-2-oxoethylidene)amino]buta-1,3-dien-2-yl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide (CID 163673985) is 4-[(1E)-1-[(2-amino-2-oxoethylidene)amino]buta-1,3-dien-2-yl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[(1E)-1-[(2-amino-2-oxoethylidene)amino]buta-1,3-dien-2-yl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[(1E)-1-[(2-amino-2-oxoethylidene)amino]buta-1,3-dien-2-yl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide is C=C/C(=C\N=C\C(N)=O)c1ccnc(C(=O)Nc2cccc(-c3nncn3C3CC3)c2)c1.
What is the InChIKey of 4-[(1E)-1-[(2-amino-2-oxoethylidene)amino]buta-1,3-dien-2-yl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide?
The InChIKey is JFALXWLCSDELBQ-OHVBCZJISA-N. The full InChI is InChI=1S/C23H21N7O2/c1-2-15(12-25-13-21(24)31)16-8-9-26-20(11-16)23(32)28-18-5-3-4-17(10-18)22-29-27-14-30(22)19-6-7-19/h2-5,8-14,19H,1,6-7H2,(H2,24,31)(H,28,32)/b15-12+,25-13+.
What are the key properties of 4-[(1E)-1-[(2-amino-2-oxoethylidene)amino]buta-1,3-dien-2-yl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide?
4-[(1E)-1-[(2-amino-2-oxoethylidene)amino]buta-1,3-dien-2-yl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 427.47 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-1-[(2-amino-2-oxoethylidene)amino]buta-1,3-dien-2-yl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 163673985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).