N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide

C28H25ClFN5O3 — CID 10230352

IUPACN-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(C#C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCC(CO)CC1
InChIInChI=1S/C28H25ClFN5O3/c1-2-17-3-7-24(22(13-17)28(38)34-25-8-5-20(29)15-32-25)33-27(37)21-6-4-19(14-23(21)30)26(31)35-11-9-18(16-36)10-12-35/h1,3-8,13-15,18,31,36H,9-12,16H2,(H,33,37)(H,32,34,38)/b31-26-
InChIKeyLTNXCKPFTSTSNQ-ZXPTYKNPSA-N
MW533.99 g/mol
LogP4.39
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide

N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide (PubChem CID 10230352) has the molecular formula C28H25ClFN5O3 and a molecular weight of 533.99 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide
PubChem CID10230352
Molecular FormulaC28H25ClFN5O3
Molecular Weight533.99 g/mol
Exact Mass533.16
IUPAC NameN-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(C#C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCC(CO)CC1
InChIInChI=1S/C28H25ClFN5O3/c1-2-17-3-7-24(22(13-17)28(38)34-25-8-5-20(29)15-32-25)33-27(37)21-6-4-19(14-23(21)30)26(31)35-11-9-18(16-36)10-12-35/h1,3-8,13-15,18,31,36H,9-12,16H2,(H,33,37)(H,32,34,38)/b31-26-
InChIKeyLTNXCKPFTSTSNQ-ZXPTYKNPSA-N
XLogP4.39
TPSA118.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.99
LogP ≤ 54.39
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-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 18727742
N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10183390
1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxamide
CID 59020883
ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate
CID 59020919
1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid
CID 10281147
N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10115724
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide
CID 158752866
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide
CID 59089751
5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18727864
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728187
4-(4-acetylpiperidine-1-carboximidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide;hydrate
CID 158897854
2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
CID 18727565

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide (CID 10230352) is N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(C#C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCC(CO)CC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide?
The InChIKey is LTNXCKPFTSTSNQ-ZXPTYKNPSA-N. The full InChI is InChI=1S/C28H25ClFN5O3/c1-2-17-3-7-24(22(13-17)28(38)34-25-8-5-20(29)15-32-25)33-27(37)21-6-4-19(14-23(21)30)26(31)35-11-9-18(16-36)10-12-35/h1,3-8,13-15,18,31,36H,9-12,16H2,(H,33,37)(H,32,34,38)/b31-26-.
What are the key properties of N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide?
N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide has a molecular weight of 533.99 g/mol, XLogP of 4.39, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide is sourced from PubChem (CID 10230352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).