methyl 1-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]cyclopropane-1-carboxylate

C28H24FN5O4 — CID 52916967

IUPACmethyl 1-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cccc(C3(NC(=O)c4cncc5c4cnn5-c4ccc(F)cc4)CC3)c2)CC1
InChIInChI=1S/C28H24FN5O4/c1-38-26(37)28(11-12-28)32-24(35)17-3-2-4-18(13-17)27(9-10-27)33-25(36)22-14-30-16-23-21(22)15-31-34(23)20-7-5-19(29)6-8-20/h2-8,13-16H,9-12H2,1H3,(H,32,35)(H,33,36)
InChIKeyUNUPXZNFSDHKLT-UHFFFAOYSA-N
MW513.53 g/mol
LogP3.41
Rot. Bonds7

About methyl 1-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]cyclopropane-1-carboxylate

methyl 1-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]cyclopropane-1-carboxylate (PubChem CID 52916967) has the molecular formula C28H24FN5O4 and a molecular weight of 513.53 g/mol. Its IUPAC name is methyl 1-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]cyclopropane-1-carboxylate
PubChem CID52916967
Molecular FormulaC28H24FN5O4
Molecular Weight513.53 g/mol
Exact Mass513.18
IUPAC Namemethyl 1-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cccc(C3(NC(=O)c4cncc5c4cnn5-c4ccc(F)cc4)CC3)c2)CC1
InChIInChI=1S/C28H24FN5O4/c1-38-26(37)28(11-12-28)32-24(35)17-3-2-4-18(13-17)27(9-10-27)33-25(36)22-14-30-16-23-21(22)15-31-34(23)20-7-5-19(29)6-8-20/h2-8,13-16H,9-12H2,1H3,(H,32,35)(H,33,36)
InChIKeyUNUPXZNFSDHKLT-UHFFFAOYSA-N
XLogP3.41
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]cyclopropane-1-carboxylate (CID 52916967) is methyl 1-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]cyclopropane-1-carboxylate is COC(=O)C1(NC(=O)c2cccc(C3(NC(=O)c4cncc5c4cnn5-c4ccc(F)cc4)CC3)c2)CC1.
What is the InChIKey of methyl 1-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]cyclopropane-1-carboxylate?
The InChIKey is UNUPXZNFSDHKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O4/c1-38-26(37)28(11-12-28)32-24(35)17-3-2-4-18(13-17)27(9-10-27)33-25(36)22-14-30-16-23-21(22)15-31-34(23)20-7-5-19(29)6-8-20/h2-8,13-16H,9-12H2,1H3,(H,32,35)(H,33,36).
What are the key properties of methyl 1-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]cyclopropane-1-carboxylate?
methyl 1-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]cyclopropane-1-carboxylate has a molecular weight of 513.53 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 52916967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).