N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-2-ethynylbenzenecarboximidoyl]pyridine-3-carboxamide

C25H21Cl2N5O2 — CID 173474805

IUPACN-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-2-ethynylbenzenecarboximidoyl]pyridine-3-carboxamide
SMILES[H]/N=C(\NC(=O)c1cccnc1)c1cc(NC(=O)C(CCN)c2ccc(Cl)c(Cl)c2)ccc1C#C
InChIInChI=1S/C25H21Cl2N5O2/c1-2-15-5-7-18(13-20(15)23(29)32-24(33)17-4-3-11-30-14-17)31-25(34)19(9-10-28)16-6-8-21(26)22(27)12-16/h1,3-8,11-14,19H,9-10,28H2,(H,31,34)(H2,29,32,33)
InChIKeyIDLDGXFJQBQFAK-UHFFFAOYSA-N
MW494.38 g/mol
LogP4.20
Rot. Bonds7

About N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-2-ethynylbenzenecarboximidoyl]pyridine-3-carboxamide

N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-2-ethynylbenzenecarboximidoyl]pyridine-3-carboxamide (PubChem CID 173474805) has the molecular formula C25H21Cl2N5O2 and a molecular weight of 494.38 g/mol. Its IUPAC name is N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-2-ethynylbenzenecarboximidoyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-2-ethynylbenzenecarboximidoyl]pyridine-3-carboxamide
PubChem CID173474805
Molecular FormulaC25H21Cl2N5O2
Molecular Weight494.38 g/mol
Exact Mass493.11
IUPAC NameN-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-2-ethynylbenzenecarboximidoyl]pyridine-3-carboxamide
SMILES[H]/N=C(\NC(=O)c1cccnc1)c1cc(NC(=O)C(CCN)c2ccc(Cl)c(Cl)c2)ccc1C#C
InChIInChI=1S/C25H21Cl2N5O2/c1-2-15-5-7-18(13-20(15)23(29)32-24(33)17-4-3-11-30-14-17)31-25(34)19(9-10-28)16-6-8-21(26)22(27)12-16/h1,3-8,11-14,19H,9-10,28H2,(H,31,34)(H2,29,32,33)
InChIKeyIDLDGXFJQBQFAK-UHFFFAOYSA-N
XLogP4.20
TPSA120.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[4-amino-3-(N'-benzylcarbamimidoyl)phenyl]-2-(3,4-dichlorophenyl)butanamide
CID 142270772
N-(4-chloro-3-fluorophenyl)pyridine-3-carboxamide
CID 47227911
4-amino-2-(3,4-dichlorophenyl)-N-[3-(phenylcarbamoylamino)-1H-indazol-5-yl]butanamide
CID 10239139
[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23773848
N-[5-[(2-aminoacetyl)amino]-2-chlorophenyl]pyridine-3-carboxamide
CID 39184826
4-amino-N-[4-amino-3-[amino-(3-chloroanilino)methyl]phenyl]-2-(3,4-dichlorophenyl)butanamide
CID 142270984
4-amino-2-(4-hydroxyphenyl)-N-isoquinolin-6-ylbutanamide
CID 59563818
3-amino-2-(3,4-dichlorophenyl)-N-[4-methyl-3-[(1Z)-1-phenylbuta-1,3-dienyl]phenyl]propanamide
CID 88964807
4-amino-N-[3-(4-bromoanilino)-1H-indazol-5-yl]-2-(3,4-dichlorophenyl)butanamide
CID 10152751
N-[amino-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]phenyl]methylidene]-1,3-benzodioxole-5-carboxamide;4-amino-N-[4-amino-3-[N'-[(3-chlorophenyl)carbamoyl]carbamimidoyl]phenyl]-2-(3,4-dichlorophenyl)butanamide;N-[2-amino-5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]benzenecarboximidoyl]-3-cyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-isocyanobenzamide;N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-1H-indazol-3-yl]-4-phenylbenzamide
CID 160588146
4-amino-2-(3,4-dichlorophenyl)-N-[3-(3-phenylanilino)-1H-indazol-5-yl]butanamide
CID 23570856
(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270792

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-2-ethynylbenzenecarboximidoyl]pyridine-3-carboxamide?
The IUPAC name of N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-2-ethynylbenzenecarboximidoyl]pyridine-3-carboxamide (CID 173474805) is N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-2-ethynylbenzenecarboximidoyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-2-ethynylbenzenecarboximidoyl]pyridine-3-carboxamide?
The canonical SMILES for N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-2-ethynylbenzenecarboximidoyl]pyridine-3-carboxamide is [H]/N=C(\NC(=O)c1cccnc1)c1cc(NC(=O)C(CCN)c2ccc(Cl)c(Cl)c2)ccc1C#C.
What is the InChIKey of N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-2-ethynylbenzenecarboximidoyl]pyridine-3-carboxamide?
The InChIKey is IDLDGXFJQBQFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5O2/c1-2-15-5-7-18(13-20(15)23(29)32-24(33)17-4-3-11-30-14-17)31-25(34)19(9-10-28)16-6-8-21(26)22(27)12-16/h1,3-8,11-14,19H,9-10,28H2,(H,31,34)(H2,29,32,33).
What are the key properties of N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-2-ethynylbenzenecarboximidoyl]pyridine-3-carboxamide?
N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-2-ethynylbenzenecarboximidoyl]pyridine-3-carboxamide has a molecular weight of 494.38 g/mol, XLogP of 4.20, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-amino-2-(3,4-dichlorophenyl)butanoyl]amino]-2-ethynylbenzenecarboximidoyl]pyridine-3-carboxamide is sourced from PubChem (CID 173474805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).