methyl (3R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-trityloxybutanoate

C41H38FN5O5 — CID 67316394

IUPACmethyl (3R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-trityloxybutanoate
SMILESCCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C(=O)NC(C(=O)OC)[C@@H](C)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H38FN5O5/c1-4-35(45-38(48)34-24-43-26-36-33(34)25-44-47(36)32-22-20-31(42)21-23-32)39(49)46-37(40(50)51-3)27(2)52-41(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-27,35,37H,4H2,1-3H3,(H,45,48)(H,46,49)/t27-,35?,37?/m1/s1
InChIKeyDPHHQJVBVRRCBD-PKDDXTDSSA-N
MW699.78 g/mol
LogP6.12
Rot. Bonds13

About methyl (3R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-trityloxybutanoate

methyl (3R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-trityloxybutanoate (PubChem CID 67316394) has the molecular formula C41H38FN5O5 and a molecular weight of 699.78 g/mol. Its IUPAC name is methyl (3R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-trityloxybutanoate.

Molecular Properties

Compound Namemethyl (3R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-trityloxybutanoate
PubChem CID67316394
Molecular FormulaC41H38FN5O5
Molecular Weight699.78 g/mol
Exact Mass699.29
IUPAC Namemethyl (3R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-trityloxybutanoate
SMILESCCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C(=O)NC(C(=O)OC)[C@@H](C)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H38FN5O5/c1-4-35(45-38(48)34-24-43-26-36-33(34)25-44-47(36)32-22-20-31(42)21-23-32)39(49)46-37(40(50)51-3)27(2)52-41(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-27,35,37H,4H2,1-3H3,(H,45,48)(H,46,49)/t27-,35?,37?/m1/s1
InChIKeyDPHHQJVBVRRCBD-PKDDXTDSSA-N
XLogP6.12
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.78
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-trityloxybutanoate?
The IUPAC name of methyl (3R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-trityloxybutanoate (CID 67316394) is methyl (3R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-trityloxybutanoate.
What is the SMILES notation for methyl (3R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-trityloxybutanoate?
The canonical SMILES for methyl (3R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-trityloxybutanoate is CCC(NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)C(=O)NC(C(=O)OC)[C@@H](C)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (3R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-trityloxybutanoate?
The InChIKey is DPHHQJVBVRRCBD-PKDDXTDSSA-N. The full InChI is InChI=1S/C41H38FN5O5/c1-4-35(45-38(48)34-24-43-26-36-33(34)25-44-47(36)32-22-20-31(42)21-23-32)39(49)46-37(40(50)51-3)27(2)52-41(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-27,35,37H,4H2,1-3H3,(H,45,48)(H,46,49)/t27-,35?,37?/m1/s1.
What are the key properties of methyl (3R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-trityloxybutanoate?
methyl (3R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-trityloxybutanoate has a molecular weight of 699.78 g/mol, XLogP of 6.12, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[2-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]butanoylamino]-3-trityloxybutanoate is sourced from PubChem (CID 67316394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).