tert-butyl N-[1-(hydroxymethyl)cyclobutyl]carbamate;2-(6-fluoro-1-methylindazol-3-yl)-N-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C30H38FN7O5 — CID 159345678

IUPACtert-butyl N-[1-(hydroxymethyl)cyclobutyl]carbamate;2-(6-fluoro-1-methylindazol-3-yl)-N-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)OC(=O)NC1(CO)CCC1.Cn1nc(-c2cnc3[nH]cc(C(=O)NC4(CO)CCC4)c3n2)c2ccc(F)cc21
InChIInChI=1S/C20H19FN6O2.C10H19NO3/c1-27-15-7-11(21)3-4-12(15)16(26-27)14-9-23-18-17(24-14)13(8-22-18)19(29)25-20(10-28)5-2-6-20;1-9(2,3)14-8(13)11-10(7-12)5-4-6-10/h3-4,7-9,28H,2,5-6,10H2,1H3,(H,22,23)(H,25,29);12H,4-7H2,1-3H3,(H,11,13)
InChIKeyLGRQUNHEPXGJBS-UHFFFAOYSA-N
MW595.68 g/mol
LogP3.72
Rot. Bonds6

About tert-butyl N-[1-(hydroxymethyl)cyclobutyl]carbamate;2-(6-fluoro-1-methylindazol-3-yl)-N-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

tert-butyl N-[1-(hydroxymethyl)cyclobutyl]carbamate;2-(6-fluoro-1-methylindazol-3-yl)-N-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 159345678) has the molecular formula C30H38FN7O5 and a molecular weight of 595.68 g/mol. Its IUPAC name is tert-butyl N-[1-(hydroxymethyl)cyclobutyl]carbamate;2-(6-fluoro-1-methylindazol-3-yl)-N-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Nametert-butyl N-[1-(hydroxymethyl)cyclobutyl]carbamate;2-(6-fluoro-1-methylindazol-3-yl)-N-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID159345678
Molecular FormulaC30H38FN7O5
Molecular Weight595.68 g/mol
Exact Mass595.29
IUPAC Nametert-butyl N-[1-(hydroxymethyl)cyclobutyl]carbamate;2-(6-fluoro-1-methylindazol-3-yl)-N-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(C)OC(=O)NC1(CO)CCC1.Cn1nc(-c2cnc3[nH]cc(C(=O)NC4(CO)CCC4)c3n2)c2ccc(F)cc21
InChIInChI=1S/C20H19FN6O2.C10H19NO3/c1-27-15-7-11(21)3-4-12(15)16(26-27)14-9-23-18-17(24-14)13(8-22-18)19(29)25-20(10-28)5-2-6-20;1-9(2,3)14-8(13)11-10(7-12)5-4-6-10/h3-4,7-9,28H,2,5-6,10H2,1H3,(H,22,23)(H,25,29);12H,4-7H2,1-3H3,(H,11,13)
InChIKeyLGRQUNHEPXGJBS-UHFFFAOYSA-N
XLogP3.72
TPSA167.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.68
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(hydroxymethyl)cyclobutyl]carbamate;2-(6-fluoro-1-methylindazol-3-yl)-N-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of tert-butyl N-[1-(hydroxymethyl)cyclobutyl]carbamate;2-(6-fluoro-1-methylindazol-3-yl)-N-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 159345678) is tert-butyl N-[1-(hydroxymethyl)cyclobutyl]carbamate;2-(6-fluoro-1-methylindazol-3-yl)-N-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for tert-butyl N-[1-(hydroxymethyl)cyclobutyl]carbamate;2-(6-fluoro-1-methylindazol-3-yl)-N-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for tert-butyl N-[1-(hydroxymethyl)cyclobutyl]carbamate;2-(6-fluoro-1-methylindazol-3-yl)-N-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(C)OC(=O)NC1(CO)CCC1.Cn1nc(-c2cnc3[nH]cc(C(=O)NC4(CO)CCC4)c3n2)c2ccc(F)cc21.
What is the InChIKey of tert-butyl N-[1-(hydroxymethyl)cyclobutyl]carbamate;2-(6-fluoro-1-methylindazol-3-yl)-N-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is LGRQUNHEPXGJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2.C10H19NO3/c1-27-15-7-11(21)3-4-12(15)16(26-27)14-9-23-18-17(24-14)13(8-22-18)19(29)25-20(10-28)5-2-6-20;1-9(2,3)14-8(13)11-10(7-12)5-4-6-10/h3-4,7-9,28H,2,5-6,10H2,1H3,(H,22,23)(H,25,29);12H,4-7H2,1-3H3,(H,11,13).
What are the key properties of tert-butyl N-[1-(hydroxymethyl)cyclobutyl]carbamate;2-(6-fluoro-1-methylindazol-3-yl)-N-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
tert-butyl N-[1-(hydroxymethyl)cyclobutyl]carbamate;2-(6-fluoro-1-methylindazol-3-yl)-N-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 595.68 g/mol, XLogP of 3.72, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(hydroxymethyl)cyclobutyl]carbamate;2-(6-fluoro-1-methylindazol-3-yl)-N-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 159345678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).