(4R)-4-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-3-iminopentanoic acid

C44H44FN9O5 — CID 159456095

IUPAC(4R)-4-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-3-iminopentanoic acid
SMILES[H]/N=C(\CC(=O)O)[C@@H](C)n1c(C(=O)N2CCc3nn(-c4cc(C)c(F)c(C)c4)c(-n4ccn(-c5ccc6c(cnn6C)c5)c4=O)c3C2)cc2cc(C3CCOCC3)ccc21
InChIInChI=1S/C44H44FN9O5/c1-25-17-33(18-26(2)41(25)45)54-42(52-14-13-51(44(52)58)32-6-8-37-31(20-32)23-47-49(37)4)34-24-50(12-9-36(34)48-54)43(57)39-21-30-19-29(28-10-15-59-16-11-28)5-7-38(30)53(39)27(3)35(46)22-40(55)56/h5-8,13-14,17-21,23,27-28,46H,9-12,15-16,22,24H2,1-4H3,(H,55,56)/b46-35+/t27-/m1/s1
InChIKeyLTZJFQFFFYUUSY-ADULDYRUSA-N
MW797.89 g/mol
LogP6.56
Rot. Bonds9

About (4R)-4-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-3-iminopentanoic acid

(4R)-4-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-3-iminopentanoic acid (PubChem CID 159456095) has the molecular formula C44H44FN9O5 and a molecular weight of 797.89 g/mol. Its IUPAC name is (4R)-4-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-3-iminopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-3-iminopentanoic acid
PubChem CID159456095
Molecular FormulaC44H44FN9O5
Molecular Weight797.89 g/mol
Exact Mass797.34
IUPAC Name(4R)-4-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-3-iminopentanoic acid
SMILES[H]/N=C(\CC(=O)O)[C@@H](C)n1c(C(=O)N2CCc3nn(-c4cc(C)c(F)c(C)c4)c(-n4ccn(-c5ccc6c(cnn6C)c5)c4=O)c3C2)cc2cc(C3CCOCC3)ccc21
InChIInChI=1S/C44H44FN9O5/c1-25-17-33(18-26(2)41(25)45)54-42(52-14-13-51(44(52)58)32-6-8-37-31(20-32)23-47-49(37)4)34-24-50(12-9-36(34)48-54)43(57)39-21-30-19-29(28-10-15-59-16-11-28)5-7-38(30)53(39)27(3)35(46)22-40(55)56/h5-8,13-14,17-21,23,27-28,46H,9-12,15-16,22,24H2,1-4H3,(H,55,56)/b46-35+/t27-/m1/s1
InChIKeyLTZJFQFFFYUUSY-ADULDYRUSA-N
XLogP6.56
TPSA158.19 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.89
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4R)-4-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-3-iminopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-3-iminopentanoic acid?
The IUPAC name of (4R)-4-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-3-iminopentanoic acid (CID 159456095) is (4R)-4-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-3-iminopentanoic acid.
What is the SMILES notation for (4R)-4-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-3-iminopentanoic acid?
The canonical SMILES for (4R)-4-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-3-iminopentanoic acid is [H]/N=C(\CC(=O)O)[C@@H](C)n1c(C(=O)N2CCc3nn(-c4cc(C)c(F)c(C)c4)c(-n4ccn(-c5ccc6c(cnn6C)c5)c4=O)c3C2)cc2cc(C3CCOCC3)ccc21.
What is the InChIKey of (4R)-4-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-3-iminopentanoic acid?
The InChIKey is LTZJFQFFFYUUSY-ADULDYRUSA-N. The full InChI is InChI=1S/C44H44FN9O5/c1-25-17-33(18-26(2)41(25)45)54-42(52-14-13-51(44(52)58)32-6-8-37-31(20-32)23-47-49(37)4)34-24-50(12-9-36(34)48-54)43(57)39-21-30-19-29(28-10-15-59-16-11-28)5-7-38(30)53(39)27(3)35(46)22-40(55)56/h5-8,13-14,17-21,23,27-28,46H,9-12,15-16,22,24H2,1-4H3,(H,55,56)/b46-35+/t27-/m1/s1.
What are the key properties of (4R)-4-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-3-iminopentanoic acid?
(4R)-4-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-3-iminopentanoic acid has a molecular weight of 797.89 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-3-iminopentanoic acid is sourced from PubChem (CID 159456095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).