methyl 2-[[3-[(N-(4-fluorobenzoyl)anilino)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]propanoate

C26H28FN5O4 — CID 50834867

IUPACmethyl 2-[[3-[(N-(4-fluorobenzoyl)anilino)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)N1CCc2c(c(CN(C(=O)c3ccc(F)cc3)c3ccccc3)nn2C)C1
InChIInChI=1S/C26H28FN5O4/c1-17(25(34)36-3)28-26(35)31-14-13-23-21(15-31)22(29-30(23)2)16-32(20-7-5-4-6-8-20)24(33)18-9-11-19(27)12-10-18/h4-12,17H,13-16H2,1-3H3,(H,28,35)
InChIKeyTXHRQUSWIOVXAT-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.04
Rot. Bonds6

About methyl 2-[[3-[(N-(4-fluorobenzoyl)anilino)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]propanoate

methyl 2-[[3-[(N-(4-fluorobenzoyl)anilino)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]propanoate (PubChem CID 50834867) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is methyl 2-[[3-[(N-(4-fluorobenzoyl)anilino)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[(N-(4-fluorobenzoyl)anilino)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]propanoate
PubChem CID50834867
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Namemethyl 2-[[3-[(N-(4-fluorobenzoyl)anilino)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)N1CCc2c(c(CN(C(=O)c3ccc(F)cc3)c3ccccc3)nn2C)C1
InChIInChI=1S/C26H28FN5O4/c1-17(25(34)36-3)28-26(35)31-14-13-23-21(15-31)22(29-30(23)2)16-32(20-7-5-4-6-8-20)24(33)18-9-11-19(27)12-10-18/h4-12,17H,13-16H2,1-3H3,(H,28,35)
InChIKeyTXHRQUSWIOVXAT-UHFFFAOYSA-N
XLogP3.04
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(N-(4-fluorobenzoyl)anilino)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-[[3-[(N-(4-fluorobenzoyl)anilino)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]propanoate (CID 50834867) is methyl 2-[[3-[(N-(4-fluorobenzoyl)anilino)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[3-[(N-(4-fluorobenzoyl)anilino)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-[[3-[(N-(4-fluorobenzoyl)anilino)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]propanoate is COC(=O)C(C)NC(=O)N1CCc2c(c(CN(C(=O)c3ccc(F)cc3)c3ccccc3)nn2C)C1.
What is the InChIKey of methyl 2-[[3-[(N-(4-fluorobenzoyl)anilino)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]propanoate?
The InChIKey is TXHRQUSWIOVXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-17(25(34)36-3)28-26(35)31-14-13-23-21(15-31)22(29-30(23)2)16-32(20-7-5-4-6-8-20)24(33)18-9-11-19(27)12-10-18/h4-12,17H,13-16H2,1-3H3,(H,28,35).
What are the key properties of methyl 2-[[3-[(N-(4-fluorobenzoyl)anilino)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]propanoate?
methyl 2-[[3-[(N-(4-fluorobenzoyl)anilino)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]propanoate has a molecular weight of 493.54 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(N-(4-fluorobenzoyl)anilino)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]amino]propanoate is sourced from PubChem (CID 50834867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).