[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(5-amino-2-methylpentan-2-yl)carbamate

C21H24FN7O2 — CID 126597545

IUPAC[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(5-amino-2-methylpentan-2-yl)carbamate
SMILESCn1nc(-c2cnc3[nH]cc(OC(=O)NC(C)(C)CCCN)c3n2)c2ccc(F)cc21
InChIInChI=1S/C21H24FN7O2/c1-21(2,7-4-8-23)27-20(30)31-16-11-25-19-18(16)26-14(10-24-19)17-13-6-5-12(22)9-15(13)29(3)28-17/h5-6,9-11H,4,7-8,23H2,1-3H3,(H,24,25)(H,27,30)
InChIKeyNVYTXCQDXRLJDH-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.26
Rot. Bonds6

About [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(5-amino-2-methylpentan-2-yl)carbamate

[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(5-amino-2-methylpentan-2-yl)carbamate (PubChem CID 126597545) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(5-amino-2-methylpentan-2-yl)carbamate.

Molecular Properties

Compound Name[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(5-amino-2-methylpentan-2-yl)carbamate
PubChem CID126597545
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Name[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(5-amino-2-methylpentan-2-yl)carbamate
SMILESCn1nc(-c2cnc3[nH]cc(OC(=O)NC(C)(C)CCCN)c3n2)c2ccc(F)cc21
InChIInChI=1S/C21H24FN7O2/c1-21(2,7-4-8-23)27-20(30)31-16-11-25-19-18(16)26-14(10-24-19)17-13-6-5-12(22)9-15(13)29(3)28-17/h5-6,9-11H,4,7-8,23H2,1-3H3,(H,24,25)(H,27,30)
InChIKeyNVYTXCQDXRLJDH-UHFFFAOYSA-N
XLogP3.26
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(5-amino-2-methylpentan-2-yl)carbamate?
The IUPAC name of [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(5-amino-2-methylpentan-2-yl)carbamate (CID 126597545) is [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(5-amino-2-methylpentan-2-yl)carbamate.
What is the SMILES notation for [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(5-amino-2-methylpentan-2-yl)carbamate?
The canonical SMILES for [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(5-amino-2-methylpentan-2-yl)carbamate is Cn1nc(-c2cnc3[nH]cc(OC(=O)NC(C)(C)CCCN)c3n2)c2ccc(F)cc21.
What is the InChIKey of [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(5-amino-2-methylpentan-2-yl)carbamate?
The InChIKey is NVYTXCQDXRLJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-21(2,7-4-8-23)27-20(30)31-16-11-25-19-18(16)26-14(10-24-19)17-13-6-5-12(22)9-15(13)29(3)28-17/h5-6,9-11H,4,7-8,23H2,1-3H3,(H,24,25)(H,27,30).
What are the key properties of [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(5-amino-2-methylpentan-2-yl)carbamate?
[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(5-amino-2-methylpentan-2-yl)carbamate has a molecular weight of 425.47 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(5-amino-2-methylpentan-2-yl)carbamate is sourced from PubChem (CID 126597545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).