methyl (2S)-2-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]propanoate

C27H24FN5O4 — CID 52916970

IUPACmethyl (2S)-2-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cccc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C27H24FN5O4/c1-16(26(36)37-2)31-24(34)17-4-3-5-18(12-17)27(10-11-27)32-25(35)22-13-29-15-23-21(22)14-30-33(23)20-8-6-19(28)7-9-20/h3-9,12-16H,10-11H2,1-2H3,(H,31,34)(H,32,35)/t16-/m0/s1
InChIKeyYMXLBCDBLAYBFB-INIZCTEOSA-N
MW501.52 g/mol
LogP3.27
Rot. Bonds7

About methyl (2S)-2-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]propanoate

methyl (2S)-2-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]propanoate (PubChem CID 52916970) has the molecular formula C27H24FN5O4 and a molecular weight of 501.52 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]propanoate
PubChem CID52916970
Molecular FormulaC27H24FN5O4
Molecular Weight501.52 g/mol
Exact Mass501.18
IUPAC Namemethyl (2S)-2-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cccc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C27H24FN5O4/c1-16(26(36)37-2)31-24(34)17-4-3-5-18(12-17)27(10-11-27)32-25(35)22-13-29-15-23-21(22)14-30-33(23)20-8-6-19(28)7-9-20/h3-9,12-16H,10-11H2,1-2H3,(H,31,34)(H,32,35)/t16-/m0/s1
InChIKeyYMXLBCDBLAYBFB-INIZCTEOSA-N
XLogP3.27
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]propanoate (CID 52916970) is methyl (2S)-2-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)c1cccc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)c1.
What is the InChIKey of methyl (2S)-2-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]propanoate?
The InChIKey is YMXLBCDBLAYBFB-INIZCTEOSA-N. The full InChI is InChI=1S/C27H24FN5O4/c1-16(26(36)37-2)31-24(34)17-4-3-5-18(12-17)27(10-11-27)32-25(35)22-13-29-15-23-21(22)14-30-33(23)20-8-6-19(28)7-9-20/h3-9,12-16H,10-11H2,1-2H3,(H,31,34)(H,32,35)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]propanoate?
methyl (2S)-2-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]propanoate has a molecular weight of 501.52 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoyl]amino]propanoate is sourced from PubChem (CID 52916970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).