N-[(3S,4R)-1-(1H-indazole-7-carbonyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-2-methoxyacetamide

C19H22N6O3 — CID 138013108

IUPACN-[(3S,4R)-1-(1H-indazole-7-carbonyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CN(C(=O)c2cccc3cn[nH]c23)C[C@H]1c1ccnn1C
InChIInChI=1S/C19H22N6O3/c1-24-16(6-7-21-24)14-9-25(10-15(14)22-17(26)11-28-2)19(27)13-5-3-4-12-8-20-23-18(12)13/h3-8,14-15H,9-11H2,1-2H3,(H,20,23)(H,22,26)/t14-,15-/m1/s1
InChIKeyBVIMJYGHHUMXPL-HUUCEWRRSA-N
MW382.42 g/mol
LogP0.67
Rot. Bonds5

About N-[(3S,4R)-1-(1H-indazole-7-carbonyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-2-methoxyacetamide

N-[(3S,4R)-1-(1H-indazole-7-carbonyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-2-methoxyacetamide (PubChem CID 138013108) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1H-indazole-7-carbonyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1H-indazole-7-carbonyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-2-methoxyacetamide
PubChem CID138013108
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC NameN-[(3S,4R)-1-(1H-indazole-7-carbonyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CN(C(=O)c2cccc3cn[nH]c23)C[C@H]1c1ccnn1C
InChIInChI=1S/C19H22N6O3/c1-24-16(6-7-21-24)14-9-25(10-15(14)22-17(26)11-28-2)19(27)13-5-3-4-12-8-20-23-18(12)13/h3-8,14-15H,9-11H2,1-2H3,(H,20,23)(H,22,26)/t14-,15-/m1/s1
InChIKeyBVIMJYGHHUMXPL-HUUCEWRRSA-N
XLogP0.67
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(1H-indazole-7-carbonyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-2-methoxyacetamide?
The IUPAC name of N-[(3S,4R)-1-(1H-indazole-7-carbonyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-2-methoxyacetamide (CID 138013108) is N-[(3S,4R)-1-(1H-indazole-7-carbonyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(3S,4R)-1-(1H-indazole-7-carbonyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(3S,4R)-1-(1H-indazole-7-carbonyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-2-methoxyacetamide is COCC(=O)N[C@@H]1CN(C(=O)c2cccc3cn[nH]c23)C[C@H]1c1ccnn1C.
What is the InChIKey of N-[(3S,4R)-1-(1H-indazole-7-carbonyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-2-methoxyacetamide?
The InChIKey is BVIMJYGHHUMXPL-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-24-16(6-7-21-24)14-9-25(10-15(14)22-17(26)11-28-2)19(27)13-5-3-4-12-8-20-23-18(12)13/h3-8,14-15H,9-11H2,1-2H3,(H,20,23)(H,22,26)/t14-,15-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(1H-indazole-7-carbonyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-2-methoxyacetamide?
N-[(3S,4R)-1-(1H-indazole-7-carbonyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-2-methoxyacetamide has a molecular weight of 382.42 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(1H-indazole-7-carbonyl)-4-(2-methylpyrazol-3-yl)pyrrolidin-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 138013108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).