N-[(2S,5R,8R)-5-(2-cyanopropan-2-yl)-8-(4-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide

C31H31F2N5O4 — CID 142588462

IUPACN-[(2S,5R,8R)-5-(2-cyanopropan-2-yl)-8-(4-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
SMILESCc1cc(Oc2c(C)cc(C(=O)N[C@H]3C[C@@]4(c5ccc(F)cc5C)CC[C@H](C(C)(C)C#N)N4C3=O)cc2F)c(=O)[nH]n1
InChIInChI=1S/C31H31F2N5O4/c1-16-11-20(32)6-7-21(16)31-9-8-25(30(4,5)15-34)38(31)29(41)23(14-31)35-27(39)19-10-17(2)26(22(33)13-19)42-24-12-18(3)36-37-28(24)40/h6-7,10-13,23,25H,8-9,14H2,1-5H3,(H,35,39)(H,37,40)/t23-,25+,31+/m0/s1
InChIKeyAMDUPVQLAGRNKD-XXYDJGGASA-N
MW575.62 g/mol
LogP4.70
Rot. Bonds6

About N-[(2S,5R,8R)-5-(2-cyanopropan-2-yl)-8-(4-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide

N-[(2S,5R,8R)-5-(2-cyanopropan-2-yl)-8-(4-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide (PubChem CID 142588462) has the molecular formula C31H31F2N5O4 and a molecular weight of 575.62 g/mol. Its IUPAC name is N-[(2S,5R,8R)-5-(2-cyanopropan-2-yl)-8-(4-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide.

Molecular Properties

Compound NameN-[(2S,5R,8R)-5-(2-cyanopropan-2-yl)-8-(4-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
PubChem CID142588462
Molecular FormulaC31H31F2N5O4
Molecular Weight575.62 g/mol
Exact Mass575.23
IUPAC NameN-[(2S,5R,8R)-5-(2-cyanopropan-2-yl)-8-(4-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
SMILESCc1cc(Oc2c(C)cc(C(=O)N[C@H]3C[C@@]4(c5ccc(F)cc5C)CC[C@H](C(C)(C)C#N)N4C3=O)cc2F)c(=O)[nH]n1
InChIInChI=1S/C31H31F2N5O4/c1-16-11-20(32)6-7-21(16)31-9-8-25(30(4,5)15-34)38(31)29(41)23(14-31)35-27(39)19-10-17(2)26(22(33)13-19)42-24-12-18(3)36-37-28(24)40/h6-7,10-13,23,25H,8-9,14H2,1-5H3,(H,35,39)(H,37,40)/t23-,25+,31+/m0/s1
InChIKeyAMDUPVQLAGRNKD-XXYDJGGASA-N
XLogP4.70
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.62
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S,5R,8R)-5-(2-cyanopropan-2-yl)-8-(4-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]-3-fluoro-5-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-[(2S,5R,8R)-5-(2-cyanopropan-2-yl)-8-(4-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide?
The IUPAC name of N-[(2S,5R,8R)-5-(2-cyanopropan-2-yl)-8-(4-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide (CID 142588462) is N-[(2S,5R,8R)-5-(2-cyanopropan-2-yl)-8-(4-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide.
What is the SMILES notation for N-[(2S,5R,8R)-5-(2-cyanopropan-2-yl)-8-(4-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide?
The canonical SMILES for N-[(2S,5R,8R)-5-(2-cyanopropan-2-yl)-8-(4-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide is Cc1cc(Oc2c(C)cc(C(=O)N[C@H]3C[C@@]4(c5ccc(F)cc5C)CC[C@H](C(C)(C)C#N)N4C3=O)cc2F)c(=O)[nH]n1.
What is the InChIKey of N-[(2S,5R,8R)-5-(2-cyanopropan-2-yl)-8-(4-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide?
The InChIKey is AMDUPVQLAGRNKD-XXYDJGGASA-N. The full InChI is InChI=1S/C31H31F2N5O4/c1-16-11-20(32)6-7-21(16)31-9-8-25(30(4,5)15-34)38(31)29(41)23(14-31)35-27(39)19-10-17(2)26(22(33)13-19)42-24-12-18(3)36-37-28(24)40/h6-7,10-13,23,25H,8-9,14H2,1-5H3,(H,35,39)(H,37,40)/t23-,25+,31+/m0/s1.
What are the key properties of N-[(2S,5R,8R)-5-(2-cyanopropan-2-yl)-8-(4-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide?
N-[(2S,5R,8R)-5-(2-cyanopropan-2-yl)-8-(4-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide has a molecular weight of 575.62 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R,8R)-5-(2-cyanopropan-2-yl)-8-(4-fluoro-2-methylphenyl)-3-oxo-2,5,6,7-tetrahydro-1H-pyrrolizin-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide is sourced from PubChem (CID 142588462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).