[6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate

C25H21FN6O4 — CID 18400036

IUPAC[6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate
SMILESCNc1ccc(C(=O)Oc2c(C(C)=O)ccc(F)c2C2CC2NC(=O)Nc2ccc(C#N)cn2)cn1
InChIInChI=1S/C25H21FN6O4/c1-13(33)16-5-6-18(26)22(23(16)36-24(34)15-4-8-20(28-2)30-12-15)17-9-19(17)31-25(35)32-21-7-3-14(10-27)11-29-21/h3-8,11-12,17,19H,9H2,1-2H3,(H,28,30)(H2,29,31,32,35)
InChIKeyWQWNEBROTFRCGI-UHFFFAOYSA-N
MW488.48 g/mol
LogP3.63
Rot. Bonds7

About [6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate

[6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate (PubChem CID 18400036) has the molecular formula C25H21FN6O4 and a molecular weight of 488.48 g/mol. Its IUPAC name is [6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Name[6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate
PubChem CID18400036
Molecular FormulaC25H21FN6O4
Molecular Weight488.48 g/mol
Exact Mass488.16
IUPAC Name[6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate
SMILESCNc1ccc(C(=O)Oc2c(C(C)=O)ccc(F)c2C2CC2NC(=O)Nc2ccc(C#N)cn2)cn1
InChIInChI=1S/C25H21FN6O4/c1-13(33)16-5-6-18(26)22(23(16)36-24(34)15-4-8-20(28-2)30-12-15)17-9-19(17)31-25(35)32-21-7-3-14(10-27)11-29-21/h3-8,11-12,17,19H,9H2,1-2H3,(H,28,30)(H2,29,31,32,35)
InChIKeyWQWNEBROTFRCGI-UHFFFAOYSA-N
XLogP3.63
TPSA146.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate with MolForge

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Related Compounds

1-(5-cyano-2-pyridinyl)-3-[(1S,2S)-2-(6-fluoro-2-methoxy-3-propanoylphenyl)cyclopropyl]urea
CID 11361044
[6-acetyl-2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate
CID 57007576
[6-acetyl-2-[(1R,2R)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 3-(dimethylamino)benzoate
CID 54414735
[2-[(1S)-2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
CID 59921184
1-(5-cyano-2-pyridinyl)-3-[2-(6-fluoro-2-methyl-3-propanoylphenyl)cyclopropyl]urea
CID 59074974
[2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]benzoate
CID 18400044
[2-[2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-amino-4-chlorobenzoate
CID 18400041
1-(5-bromo-2-pyridinyl)-3-[2-(6-fluoro-2-methoxy-3-propanoylphenyl)cyclopropyl]urea
CID 70159547
1-[(1S,2S)-2-[2-[[(4S,6S,8S)-4-amino-6-hydroxy-8-methyl-3,7-dioxo-4-propan-2-yl-1,2,5-trioxonan-6-yl]oxy-dihydroxymethoxy]-6-fluoro-3-propanoylphenyl]cyclopropyl]-3-(5-cyano-2-pyridinyl)urea
CID 139931551
[2-[(1S,2S)-2-[(5-bromo-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluoro-6-propanoylphenyl] 3-[[(2S)-2-aminopropanoyl]amino]benzoate
CID 70157627
1-[(1S,7bR)-7-fluoro-4-propanoyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]-3-(5-cyano-2-pyridinyl)urea
CID 71079804
1-(4-chloro-7-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl)-3-(5-cyano-2-pyridinyl)urea
CID 22482817

Frequently Asked Questions

What is the IUPAC name of [6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate?
The IUPAC name of [6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate (CID 18400036) is [6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate.
What is the SMILES notation for [6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate?
The canonical SMILES for [6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate is CNc1ccc(C(=O)Oc2c(C(C)=O)ccc(F)c2C2CC2NC(=O)Nc2ccc(C#N)cn2)cn1.
What is the InChIKey of [6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate?
The InChIKey is WQWNEBROTFRCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O4/c1-13(33)16-5-6-18(26)22(23(16)36-24(34)15-4-8-20(28-2)30-12-15)17-9-19(17)31-25(35)32-21-7-3-14(10-27)11-29-21/h3-8,11-12,17,19H,9H2,1-2H3,(H,28,30)(H2,29,31,32,35).
What are the key properties of [6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate?
[6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate has a molecular weight of 488.48 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyl-2-[2-[(5-cyano-2-pyridinyl)carbamoylamino]cyclopropyl]-3-fluorophenyl] 6-(methylamino)pyridine-3-carboxylate is sourced from PubChem (CID 18400036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).