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

C24H31N5O3S — CID 71208037

IUPACN-[[4-(aminomethyl)cyclohexyl]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)NCC4CCC(CN)CC4)c3n2)cc1
InChIInChI=1S/C24H31N5O3S/c1-15(2)33(31,32)19-9-7-18(8-10-19)21-14-27-23-22(29-21)20(13-26-23)24(30)28-12-17-5-3-16(11-25)4-6-17/h7-10,13-17H,3-6,11-12,25H2,1-2H3,(H,26,27)(H,28,30)
InChIKeyITUIOIDCRGCGDK-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.30
Rot. Bonds7

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

N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71208037) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)cyclohexyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71208037
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC NameN-[[4-(aminomethyl)cyclohexyl]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)NCC4CCC(CN)CC4)c3n2)cc1
InChIInChI=1S/C24H31N5O3S/c1-15(2)33(31,32)19-9-7-18(8-10-19)21-14-27-23-22(29-21)20(13-26-23)24(30)28-12-17-5-3-16(11-25)4-6-17/h7-10,13-17H,3-6,11-12,25H2,1-2H3,(H,26,27)(H,28,30)
InChIKeyITUIOIDCRGCGDK-UHFFFAOYSA-N
XLogP3.30
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71208037) is N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)cyclohexyl]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)NCC4CCC(CN)CC4)c3n2)cc1.
What is the InChIKey of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is ITUIOIDCRGCGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-15(2)33(31,32)19-9-7-18(8-10-19)21-14-27-23-22(29-21)20(13-26-23)24(30)28-12-17-5-3-16(11-25)4-6-17/h7-10,13-17H,3-6,11-12,25H2,1-2H3,(H,26,27)(H,28,30).
What are the key properties of N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71208037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).