(2R)-2-[[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]-1,2,4-triazol-1-yl]methyl]morpholine-4-carboxylic acid

C40H45FN8O6 — CID 118454188

IUPAC(2R)-2-[[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]-1,2,4-triazol-1-yl]methyl]morpholine-4-carboxylic acid
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(-c4nc(C5CC(=O)N(C6CC6)C5)n(C[C@H]5CN(C(=O)O)CCO5)n4)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=1S/C40H45FN8O6/c1-23(2)33-10-11-34(44-43-33)25-4-8-29(9-5-25)55-35-17-31(32(41)15-26(35)19-47-18-24(3)14-36(47)50)38-42-39(27-16-37(51)48(20-27)28-6-7-28)49(45-38)22-30-21-46(40(52)53)12-13-54-30/h4-5,8-11,15,17,23-24,27-28,30H,6-7,12-14,16,18-22H2,1-3H3,(H,52,53)/t24-,27?,30+/m0/s1
InChIKeyWJIXTZJXBLJMFW-WTNVMOEQSA-N
MW752.85 g/mol
LogP5.68
Rot. Bonds11

About (2R)-2-[[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]-1,2,4-triazol-1-yl]methyl]morpholine-4-carboxylic acid

(2R)-2-[[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]-1,2,4-triazol-1-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 118454188) has the molecular formula C40H45FN8O6 and a molecular weight of 752.85 g/mol. Its IUPAC name is (2R)-2-[[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]-1,2,4-triazol-1-yl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]-1,2,4-triazol-1-yl]methyl]morpholine-4-carboxylic acid
PubChem CID118454188
Molecular FormulaC40H45FN8O6
Molecular Weight752.85 g/mol
Exact Mass752.34
IUPAC Name(2R)-2-[[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]-1,2,4-triazol-1-yl]methyl]morpholine-4-carboxylic acid
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(-c4nc(C5CC(=O)N(C6CC6)C5)n(C[C@H]5CN(C(=O)O)CCO5)n4)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=1S/C40H45FN8O6/c1-23(2)33-10-11-34(44-43-33)25-4-8-29(9-5-25)55-35-17-31(32(41)15-26(35)19-47-18-24(3)14-36(47)50)38-42-39(27-16-37(51)48(20-27)28-6-7-28)49(45-38)22-30-21-46(40(52)53)12-13-54-30/h4-5,8-11,15,17,23-24,27-28,30H,6-7,12-14,16,18-22H2,1-3H3,(H,52,53)/t24-,27?,30+/m0/s1
InChIKeyWJIXTZJXBLJMFW-WTNVMOEQSA-N
XLogP5.68
TPSA156.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.85
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]-1,2,4-triazol-1-yl]methyl]morpholine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]-1,2,4-triazol-1-yl]methyl]morpholine-4-carboxylic acid?
The IUPAC name of (2R)-2-[[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]-1,2,4-triazol-1-yl]methyl]morpholine-4-carboxylic acid (CID 118454188) is (2R)-2-[[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]-1,2,4-triazol-1-yl]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2R)-2-[[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]-1,2,4-triazol-1-yl]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2R)-2-[[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]-1,2,4-triazol-1-yl]methyl]morpholine-4-carboxylic acid is CC(C)c1ccc(-c2ccc(Oc3cc(-c4nc(C5CC(=O)N(C6CC6)C5)n(C[C@H]5CN(C(=O)O)CCO5)n4)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)nn1.
What is the InChIKey of (2R)-2-[[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]-1,2,4-triazol-1-yl]methyl]morpholine-4-carboxylic acid?
The InChIKey is WJIXTZJXBLJMFW-WTNVMOEQSA-N. The full InChI is InChI=1S/C40H45FN8O6/c1-23(2)33-10-11-34(44-43-33)25-4-8-29(9-5-25)55-35-17-31(32(41)15-26(35)19-47-18-24(3)14-36(47)50)38-42-39(27-16-37(51)48(20-27)28-6-7-28)49(45-38)22-30-21-46(40(52)53)12-13-54-30/h4-5,8-11,15,17,23-24,27-28,30H,6-7,12-14,16,18-22H2,1-3H3,(H,52,53)/t24-,27?,30+/m0/s1.
What are the key properties of (2R)-2-[[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]-1,2,4-triazol-1-yl]methyl]morpholine-4-carboxylic acid?
(2R)-2-[[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]-1,2,4-triazol-1-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 752.85 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-[2-fluoro-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]-1,2,4-triazol-1-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 118454188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).