N-[(2R)-1-[(2R,3R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide

C30H32FN5O5 — CID 155132661

IUPACN-[(2R)-1-[(2R,3R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
SMILESCc1cc(Oc2ccc(C(=O)N[C@H](C)C(=O)N3C(C(C)(C)C#N)C[C@@H](O)[C@H]3c3cccc(F)c3)cc2C)c(=O)[nH]n1
InChIInChI=1S/C30H32FN5O5/c1-16-11-20(9-10-23(16)41-24-12-17(2)34-35-28(24)39)27(38)33-18(3)29(40)36-25(30(4,5)15-32)14-22(37)26(36)19-7-6-8-21(31)13-19/h6-13,18,22,25-26,37H,14H2,1-5H3,(H,33,38)(H,35,39)/t18-,22-,25?,26-/m1/s1
InChIKeyFLLFGHLUDOGONJ-GDLHBYFXSA-N
MW561.61 g/mol
LogP3.69
Rot. Bonds7

About N-[(2R)-1-[(2R,3R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide

N-[(2R)-1-[(2R,3R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide (PubChem CID 155132661) has the molecular formula C30H32FN5O5 and a molecular weight of 561.61 g/mol. Its IUPAC name is N-[(2R)-1-[(2R,3R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2R,3R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
PubChem CID155132661
Molecular FormulaC30H32FN5O5
Molecular Weight561.61 g/mol
Exact Mass561.24
IUPAC NameN-[(2R)-1-[(2R,3R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
SMILESCc1cc(Oc2ccc(C(=O)N[C@H](C)C(=O)N3C(C(C)(C)C#N)C[C@@H](O)[C@H]3c3cccc(F)c3)cc2C)c(=O)[nH]n1
InChIInChI=1S/C30H32FN5O5/c1-16-11-20(9-10-23(16)41-24-12-17(2)34-35-28(24)39)27(38)33-18(3)29(40)36-25(30(4,5)15-32)14-22(37)26(36)19-7-6-8-21(31)13-19/h6-13,18,22,25-26,37H,14H2,1-5H3,(H,33,38)(H,35,39)/t18-,22-,25?,26-/m1/s1
InChIKeyFLLFGHLUDOGONJ-GDLHBYFXSA-N
XLogP3.69
TPSA148.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-1-[(2R,3R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2R,3R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide?
The IUPAC name of N-[(2R)-1-[(2R,3R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide (CID 155132661) is N-[(2R)-1-[(2R,3R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide.
What is the SMILES notation for N-[(2R)-1-[(2R,3R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide?
The canonical SMILES for N-[(2R)-1-[(2R,3R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide is Cc1cc(Oc2ccc(C(=O)N[C@H](C)C(=O)N3C(C(C)(C)C#N)C[C@@H](O)[C@H]3c3cccc(F)c3)cc2C)c(=O)[nH]n1.
What is the InChIKey of N-[(2R)-1-[(2R,3R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide?
The InChIKey is FLLFGHLUDOGONJ-GDLHBYFXSA-N. The full InChI is InChI=1S/C30H32FN5O5/c1-16-11-20(9-10-23(16)41-24-12-17(2)34-35-28(24)39)27(38)33-18(3)29(40)36-25(30(4,5)15-32)14-22(37)26(36)19-7-6-8-21(31)13-19/h6-13,18,22,25-26,37H,14H2,1-5H3,(H,33,38)(H,35,39)/t18-,22-,25?,26-/m1/s1.
What are the key properties of N-[(2R)-1-[(2R,3R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide?
N-[(2R)-1-[(2R,3R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide has a molecular weight of 561.61 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2R,3R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide is sourced from PubChem (CID 155132661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).