2-[[(3S)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C21H23N5O3 — CID 58522124

IUPAC2-[[(3S)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(=O)N[C@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)NC(C)C)c4n3)cc21
InChIInChI=1S/C21H23N5O3/c1-11(2)24-21(28)16-9-22-20-19(16)26-18(10-23-20)29-14-6-4-13-5-7-17(15(13)8-14)25-12(3)27/h4,6,8-11,17H,5,7H2,1-3H3,(H,22,23)(H,24,28)(H,25,27)/t17-/m0/s1
InChIKeyWISJHPKKVVBBCE-KRWDZBQOSA-N
MW393.45 g/mol
LogP3.01
Rot. Bonds5

About 2-[[(3S)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[[(3S)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 58522124) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[[(3S)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[[(3S)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID58522124
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2-[[(3S)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(=O)N[C@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)NC(C)C)c4n3)cc21
InChIInChI=1S/C21H23N5O3/c1-11(2)24-21(28)16-9-22-20-19(16)26-18(10-23-20)29-14-6-4-13-5-7-17(15(13)8-14)25-12(3)27/h4,6,8-11,17H,5,7H2,1-3H3,(H,22,23)(H,24,28)(H,25,27)/t17-/m0/s1
InChIKeyWISJHPKKVVBBCE-KRWDZBQOSA-N
XLogP3.01
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(3S)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[[(3S)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 58522124) is 2-[[(3S)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[[(3S)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[[(3S)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(=O)N[C@H]1CCc2ccc(Oc3cnc4[nH]cc(C(=O)NC(C)C)c4n3)cc21.
What is the InChIKey of 2-[[(3S)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is WISJHPKKVVBBCE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-11(2)24-21(28)16-9-22-20-19(16)26-18(10-23-20)29-14-6-4-13-5-7-17(15(13)8-14)25-12(3)27/h4,6,8-11,17H,5,7H2,1-3H3,(H,22,23)(H,24,28)(H,25,27)/t17-/m0/s1.
What are the key properties of 2-[[(3S)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[[(3S)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-acetamido-2,3-dihydro-1H-inden-5-yl]oxy]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 58522124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).