ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate

C31H29ClFN5O5 — CID 59020919

IUPACethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)c(F)c1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C31H29ClFN5O5/c1-4-18-6-9-26(35-17-18)36-30(40)23-15-21(32)16-25(42-3)27(23)37-29(39)22-8-7-20(14-24(22)33)28(34)38-12-10-19(11-13-38)31(41)43-5-2/h1,6-9,14-17,19,34H,5,10-13H2,2-3H3,(H,37,39)(H,35,36,40)/b34-28-
InChIKeyAMGKKMUNLCPMJT-BFYITVNDSA-N
MW606.05 g/mol
LogP4.97
Rot. Bonds8

About ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate

ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate (PubChem CID 59020919) has the molecular formula C31H29ClFN5O5 and a molecular weight of 606.05 g/mol. Its IUPAC name is ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate
PubChem CID59020919
Molecular FormulaC31H29ClFN5O5
Molecular Weight606.05 g/mol
Exact Mass605.18
IUPAC Nameethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)c(F)c1)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C31H29ClFN5O5/c1-4-18-6-9-26(35-17-18)36-30(40)23-15-21(32)16-25(42-3)27(23)37-29(39)22-8-7-20(14-24(22)33)28(34)38-12-10-19(11-13-38)31(41)43-5-2/h1,6-9,14-17,19,34H,5,10-13H2,2-3H3,(H,37,39)(H,35,36,40)/b34-28-
InChIKeyAMGKKMUNLCPMJT-BFYITVNDSA-N
XLogP4.97
TPSA133.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.05
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate
CID 59020758
1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxamide
CID 59020883
1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid
CID 10281147
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide
CID 59089751
ethyl 1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidine-4-carboxylate
CID 87850706
N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide
CID 10230352
N-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728074
5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18727864
5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-3-methoxybenzamide;methane
CID 158673268
5-chloro-N-(4-ethynylphenyl)-3-methoxy-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 59020874
5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide
CID 59020945
2-[[4-(azetidine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide;2-[[4-(aziridine-1-carboximidoyl)-2-chlorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)-2-fluorobenzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)-3-(trifluoromethoxy)benzamide;5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]-3-(trifluoromethoxy)benzamide
CID 158020357

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate (CID 59020919) is ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate is [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)c(F)c1)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate?
The InChIKey is AMGKKMUNLCPMJT-BFYITVNDSA-N. The full InChI is InChI=1S/C31H29ClFN5O5/c1-4-18-6-9-26(35-17-18)36-30(40)23-15-21(32)16-25(42-3)27(23)37-29(39)22-8-7-20(14-24(22)33)28(34)38-12-10-19(11-13-38)31(41)43-5-2/h1,6-9,14-17,19,34H,5,10-13H2,2-3H3,(H,37,39)(H,35,36,40)/b34-28-.
What are the key properties of ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate?
ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate has a molecular weight of 606.05 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 59020919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).