methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]-2-pyridinyl]benzoate

C26H29N5O4 — CID 166131041

IUPACmethyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C(=O)NCCCc3cn[nH]c3)cn2)ccc1N(CC1CC1)C(C)=O
InChIInChI=1S/C26H29N5O4/c1-17(32)31(16-18-5-6-18)24-10-8-20(12-22(24)26(34)35-2)23-9-7-21(15-28-23)25(33)27-11-3-4-19-13-29-30-14-19/h7-10,12-15,18H,3-6,11,16H2,1-2H3,(H,27,33)(H,29,30)
InChIKeyGVOLCDDFMPFENX-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.38
Rot. Bonds10

About methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]-2-pyridinyl]benzoate

methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]-2-pyridinyl]benzoate (PubChem CID 166131041) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]-2-pyridinyl]benzoate
PubChem CID166131041
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Namemethyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C(=O)NCCCc3cn[nH]c3)cn2)ccc1N(CC1CC1)C(C)=O
InChIInChI=1S/C26H29N5O4/c1-17(32)31(16-18-5-6-18)24-10-8-20(12-22(24)26(34)35-2)23-9-7-21(15-28-23)25(33)27-11-3-4-19-13-29-30-14-19/h7-10,12-15,18H,3-6,11,16H2,1-2H3,(H,27,33)(H,29,30)
InChIKeyGVOLCDDFMPFENX-UHFFFAOYSA-N
XLogP3.38
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-4-[5-[hydroxy-[2-(1H-pyrazol-4-yl)ethylamino]methyl]-2-pyridinyl]phenyl]-N-(cyclopropylmethyl)acetamide
CID 166131036
6-[4-[acetyl(cyclopropylmethyl)amino]-3-fluorophenyl]-N-[2-(6-chloro-3-pyridinyl)ethyl]pyridine-3-carboxamide
CID 166130990
6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[2-(6-isocyano-3-pyridinyl)ethyl]pyridine-3-carboxamide
CID 172500675
6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[(6-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 166131077
6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 166131232
methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate;methyl 2-[acetyl(2,2-difluoroethyl)amino]-5-[5-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-pyridinyl]benzoate
CID 166131162
6-[4-[acetyl(cyclopropylmethyl)amino]-3-cyanophenyl]-N-methylpyridine-3-carboxamide
CID 166131221
6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-N-[(2-amino-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 164884802
N-[6-[4-[acetyl(cyclopropylmethyl)amino]-3-chlorophenyl]-3-pyridinyl]acetamide
CID 167199889
methyl 6-(1H-pyrazol-4-yl)pyridine-3-carboxylate
CID 126673838
6-(3-fluorophenyl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
CID 56742411
6-[3-(aminomethyl)phenyl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
CID 56861576

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]-2-pyridinyl]benzoate?
The IUPAC name of methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]-2-pyridinyl]benzoate (CID 166131041) is methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]-2-pyridinyl]benzoate is COC(=O)c1cc(-c2ccc(C(=O)NCCCc3cn[nH]c3)cn2)ccc1N(CC1CC1)C(C)=O.
What is the InChIKey of methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]-2-pyridinyl]benzoate?
The InChIKey is GVOLCDDFMPFENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-17(32)31(16-18-5-6-18)24-10-8-20(12-22(24)26(34)35-2)23-9-7-21(15-28-23)25(33)27-11-3-4-19-13-29-30-14-19/h7-10,12-15,18H,3-6,11,16H2,1-2H3,(H,27,33)(H,29,30).
What are the key properties of methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]-2-pyridinyl]benzoate?
methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]-2-pyridinyl]benzoate has a molecular weight of 475.55 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl(cyclopropylmethyl)amino]-5-[5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]-2-pyridinyl]benzoate is sourced from PubChem (CID 166131041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).