5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide

C26H20ClN5O2 — CID 10140051

IUPAC5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)cc1)N(C)CC#C
InChIInChI=1S/C26H20ClN5O2/c1-4-14-32(3)24(28)18-7-9-19(10-8-18)25(33)30-22-12-11-20(27)15-21(22)26(34)31-23-13-6-17(5-2)16-29-23/h1-2,6-13,15-16,28H,14H2,3H3,(H,30,33)(H,29,31,34)/b28-24-
InChIKeyFSZRLVSQJCCKGI-COOPMVRXSA-N
MW469.93 g/mol
LogP4.11
Rot. Bonds6

About 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide

5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide (PubChem CID 10140051) has the molecular formula C26H20ClN5O2 and a molecular weight of 469.93 g/mol. Its IUPAC name is 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide
PubChem CID10140051
Molecular FormulaC26H20ClN5O2
Molecular Weight469.93 g/mol
Exact Mass469.13
IUPAC Name5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)cc1)N(C)CC#C
InChIInChI=1S/C26H20ClN5O2/c1-4-14-32(3)24(28)18-7-9-19(10-8-18)25(33)30-22-12-11-20(27)15-21(22)26(34)31-23-13-6-17(5-2)16-29-23/h1-2,6-13,15-16,28H,14H2,3H3,(H,30,33)(H,29,31,34)/b28-24-
InChIKeyFSZRLVSQJCCKGI-COOPMVRXSA-N
XLogP4.11
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide
CID 44565603
N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10115724
N-(5-ethynyl-2-pyridinyl)-3-methoxy-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide
CID 142175186
acetylene;2-benzamido-5-chloro-N-(5-ethynyl-2-pyridinyl)benzamide
CID 142175051
5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane
CID 142175077
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide
CID 18728123
methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetate
CID 21021794
5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 59020840
5-chloro-N-(4-ethenylphenyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide
CID 59020871
N-(5-bromo-2-pyridinyl)-5-chloro-2-[(4-cyanobenzoyl)amino]benzamide
CID 22601675
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]benzamide
CID 18727842
N-(5-chloro-2-pyridinyl)-2-[(4-cyanobenzoyl)amino]-5-methylbenzamide
CID 22596418

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide?
The IUPAC name of 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide (CID 10140051) is 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)cc1)N(C)CC#C.
What is the InChIKey of 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide?
The InChIKey is FSZRLVSQJCCKGI-COOPMVRXSA-N. The full InChI is InChI=1S/C26H20ClN5O2/c1-4-14-32(3)24(28)18-7-9-19(10-8-18)25(33)30-22-12-11-20(27)15-21(22)26(34)31-23-13-6-17(5-2)16-29-23/h1-2,6-13,15-16,28H,14H2,3H3,(H,30,33)(H,29,31,34)/b28-24-.
What are the key properties of 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide?
5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide has a molecular weight of 469.93 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 10140051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).