N-[(2S)-1-hydroxypentan-2-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C21H26N4O4S — CID 71208310

IUPACN-[(2S)-1-hydroxypentan-2-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCCC[C@@H](CO)NC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C(C)C)cc3)nc12
InChIInChI=1S/C21H26N4O4S/c1-4-5-15(12-26)24-21(27)17-10-22-20-19(17)25-18(11-23-20)14-6-8-16(9-7-14)30(28,29)13(2)3/h6-11,13,15,26H,4-5,12H2,1-3H3,(H,22,23)(H,24,27)/t15-/m0/s1
InChIKeyZSMYMNALFQRWHE-HNNXBMFYSA-N
MW430.53 g/mol
LogP2.70
Rot. Bonds8

About N-[(2S)-1-hydroxypentan-2-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(2S)-1-hydroxypentan-2-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71208310) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[(2S)-1-hydroxypentan-2-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxypentan-2-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71208310
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-[(2S)-1-hydroxypentan-2-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCCC[C@@H](CO)NC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C(C)C)cc3)nc12
InChIInChI=1S/C21H26N4O4S/c1-4-5-15(12-26)24-21(27)17-10-22-20-19(17)25-18(11-23-20)14-6-8-16(9-7-14)30(28,29)13(2)3/h6-11,13,15,26H,4-5,12H2,1-3H3,(H,22,23)(H,24,27)/t15-/m0/s1
InChIKeyZSMYMNALFQRWHE-HNNXBMFYSA-N
XLogP2.70
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxypentan-2-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxypentan-2-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71208310) is N-[(2S)-1-hydroxypentan-2-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxypentan-2-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxypentan-2-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CCC[C@@H](CO)NC(=O)c1c[nH]c2ncc(-c3ccc(S(=O)(=O)C(C)C)cc3)nc12.
What is the InChIKey of N-[(2S)-1-hydroxypentan-2-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is ZSMYMNALFQRWHE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-4-5-15(12-26)24-21(27)17-10-22-20-19(17)25-18(11-23-20)14-6-8-16(9-7-14)30(28,29)13(2)3/h6-11,13,15,26H,4-5,12H2,1-3H3,(H,22,23)(H,24,27)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxypentan-2-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(2S)-1-hydroxypentan-2-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxypentan-2-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71208310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).