N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2,5-dimethylpyrazole-3-carboxamide

C22H26N6O4 — CID 71693693

IUPACN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4nccn4C)[C@@H]3CO)cc2)n(C)n1
InChIInChI=1S/C22H26N6O4/c1-14-10-17(27(3)25-14)22(31)24-16-6-4-15(5-7-16)21-18(12-29)28(20(30)13-32-21)11-19-23-8-9-26(19)2/h4-10,18,21,29H,11-13H2,1-3H3,(H,24,31)/t18-,21-/m1/s1
InChIKeyLOVXSQNXGBFBMX-WIYYLYMNSA-N
MW438.49 g/mol
LogP1.18
Rot. Bonds6

About N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2,5-dimethylpyrazole-3-carboxamide

N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 71693693) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID71693693
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC NameN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4nccn4C)[C@@H]3CO)cc2)n(C)n1
InChIInChI=1S/C22H26N6O4/c1-14-10-17(27(3)25-14)22(31)24-16-6-4-15(5-7-16)21-18(12-29)28(20(30)13-32-21)11-19-23-8-9-26(19)2/h4-10,18,21,29H,11-13H2,1-3H3,(H,24,31)/t18-,21-/m1/s1
InChIKeyLOVXSQNXGBFBMX-WIYYLYMNSA-N
XLogP1.18
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2,5-dimethylpyrazole-3-carboxamide (CID 71693693) is N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4nccn4C)[C@@H]3CO)cc2)n(C)n1.
What is the InChIKey of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is LOVXSQNXGBFBMX-WIYYLYMNSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-14-10-17(27(3)25-14)22(31)24-16-6-4-15(5-7-16)21-18(12-29)28(20(30)13-32-21)11-19-23-8-9-26(19)2/h4-10,18,21,29H,11-13H2,1-3H3,(H,24,31)/t18-,21-/m1/s1.
What are the key properties of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholin-2-yl]phenyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 71693693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).