2-(6-chloro-1-methylindazol-3-yl)-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C21H22ClN7O3S — CID 71286050

IUPAC2-(6-chloro-1-methylindazol-3-yl)-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCn1nc(-c2cnc3[nH]cc(C(=O)N[C@@H]4CCCN(S(C)(=O)=O)C4)c3n2)c2ccc(Cl)cc21
InChIInChI=1S/C21H22ClN7O3S/c1-28-17-8-12(22)5-6-14(17)18(27-28)16-10-24-20-19(26-16)15(9-23-20)21(30)25-13-4-3-7-29(11-13)33(2,31)32/h5-6,8-10,13H,3-4,7,11H2,1-2H3,(H,23,24)(H,25,30)/t13-/m1/s1
InChIKeyWJJDAPXKXLFDSU-CYBMUJFWSA-N
MW487.97 g/mol
LogP2.32
Rot. Bonds4

About 2-(6-chloro-1-methylindazol-3-yl)-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-(6-chloro-1-methylindazol-3-yl)-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71286050) has the molecular formula C21H22ClN7O3S and a molecular weight of 487.97 g/mol. Its IUPAC name is 2-(6-chloro-1-methylindazol-3-yl)-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-(6-chloro-1-methylindazol-3-yl)-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71286050
Molecular FormulaC21H22ClN7O3S
Molecular Weight487.97 g/mol
Exact Mass487.12
IUPAC Name2-(6-chloro-1-methylindazol-3-yl)-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCn1nc(-c2cnc3[nH]cc(C(=O)N[C@@H]4CCCN(S(C)(=O)=O)C4)c3n2)c2ccc(Cl)cc21
InChIInChI=1S/C21H22ClN7O3S/c1-28-17-8-12(22)5-6-14(17)18(27-28)16-10-24-20-19(26-16)15(9-23-20)21(30)25-13-4-3-7-29(11-13)33(2,31)32/h5-6,8-10,13H,3-4,7,11H2,1-2H3,(H,23,24)(H,25,30)/t13-/m1/s1
InChIKeyWJJDAPXKXLFDSU-CYBMUJFWSA-N
XLogP2.32
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1-methylindazol-3-yl)-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-(6-chloro-1-methylindazol-3-yl)-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71286050) is 2-(6-chloro-1-methylindazol-3-yl)-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-(6-chloro-1-methylindazol-3-yl)-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-(6-chloro-1-methylindazol-3-yl)-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@@H]4CCCN(S(C)(=O)=O)C4)c3n2)c2ccc(Cl)cc21.
What is the InChIKey of 2-(6-chloro-1-methylindazol-3-yl)-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is WJJDAPXKXLFDSU-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22ClN7O3S/c1-28-17-8-12(22)5-6-14(17)18(27-28)16-10-24-20-19(26-16)15(9-23-20)21(30)25-13-4-3-7-29(11-13)33(2,31)32/h5-6,8-10,13H,3-4,7,11H2,1-2H3,(H,23,24)(H,25,30)/t13-/m1/s1.
What are the key properties of 2-(6-chloro-1-methylindazol-3-yl)-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-(6-chloro-1-methylindazol-3-yl)-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 487.97 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1-methylindazol-3-yl)-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71286050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).