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

C23H28N4O4S — CID 71208431

IUPACN-[(1-hydroxycyclohexyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NCC4(O)CCCCC4)c3n2)cc1
InChIInChI=1S/C23H28N4O4S/c1-15(2)32(30,31)17-8-6-16(7-9-17)19-13-25-21-20(27-19)18(12-24-21)22(28)26-14-23(29)10-4-3-5-11-23/h6-9,12-13,15,29H,3-5,10-11,14H2,1-2H3,(H,24,25)(H,26,28)
InChIKeySLVDRSJRXKUDSI-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.23
Rot. Bonds6

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

N-[(1-hydroxycyclohexyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71208431) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[(1-hydroxycyclohexyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclohexyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71208431
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-[(1-hydroxycyclohexyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NCC4(O)CCCCC4)c3n2)cc1
InChIInChI=1S/C23H28N4O4S/c1-15(2)32(30,31)17-8-6-16(7-9-17)19-13-25-21-20(27-19)18(12-24-21)22(28)26-14-23(29)10-4-3-5-11-23/h6-9,12-13,15,29H,3-5,10-11,14H2,1-2H3,(H,24,25)(H,26,28)
InChIKeySLVDRSJRXKUDSI-UHFFFAOYSA-N
XLogP3.23
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71208431) is N-[(1-hydroxycyclohexyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(1-hydroxycyclohexyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(1-hydroxycyclohexyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(C(=O)NCC4(O)CCCCC4)c3n2)cc1.
What is the InChIKey of N-[(1-hydroxycyclohexyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is SLVDRSJRXKUDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-15(2)32(30,31)17-8-6-16(7-9-17)19-13-25-21-20(27-19)18(12-24-21)22(28)26-14-23(29)10-4-3-5-11-23/h6-9,12-13,15,29H,3-5,10-11,14H2,1-2H3,(H,24,25)(H,26,28).
What are the key properties of N-[(1-hydroxycyclohexyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(1-hydroxycyclohexyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclohexyl)methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71208431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).