2-[1-(3,4-dihydroxybutyl)-6-fluoroindazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C22H25FN6O4 — CID 71718968

IUPAC2-[1-(3,4-dihydroxybutyl)-6-fluoroindazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(CO)NC(=O)c1c[nH]c2ncc(-c3nn(CCC(O)CO)c4cc(F)ccc34)nc12
InChIInChI=1S/C22H25FN6O4/c1-22(2,11-31)27-21(33)15-8-24-20-19(15)26-16(9-25-20)18-14-4-3-12(23)7-17(14)29(28-18)6-5-13(32)10-30/h3-4,7-9,13,30-32H,5-6,10-11H2,1-2H3,(H,24,25)(H,27,33)
InChIKeyKCAVKWMGHFWNGD-UHFFFAOYSA-N
MW456.48 g/mol
LogP1.36
Rot. Bonds8

About 2-[1-(3,4-dihydroxybutyl)-6-fluoroindazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[1-(3,4-dihydroxybutyl)-6-fluoroindazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71718968) has the molecular formula C22H25FN6O4 and a molecular weight of 456.48 g/mol. Its IUPAC name is 2-[1-(3,4-dihydroxybutyl)-6-fluoroindazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[1-(3,4-dihydroxybutyl)-6-fluoroindazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71718968
Molecular FormulaC22H25FN6O4
Molecular Weight456.48 g/mol
Exact Mass456.19
IUPAC Name2-[1-(3,4-dihydroxybutyl)-6-fluoroindazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC(C)(CO)NC(=O)c1c[nH]c2ncc(-c3nn(CCC(O)CO)c4cc(F)ccc34)nc12
InChIInChI=1S/C22H25FN6O4/c1-22(2,11-31)27-21(33)15-8-24-20-19(15)26-16(9-25-20)18-14-4-3-12(23)7-17(14)29(28-18)6-5-13(32)10-30/h3-4,7-9,13,30-32H,5-6,10-11H2,1-2H3,(H,24,25)(H,27,33)
InChIKeyKCAVKWMGHFWNGD-UHFFFAOYSA-N
XLogP1.36
TPSA149.18 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydroxybutyl)-6-fluoroindazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[1-(3,4-dihydroxybutyl)-6-fluoroindazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71718968) is 2-[1-(3,4-dihydroxybutyl)-6-fluoroindazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[1-(3,4-dihydroxybutyl)-6-fluoroindazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[1-(3,4-dihydroxybutyl)-6-fluoroindazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(C)(CO)NC(=O)c1c[nH]c2ncc(-c3nn(CCC(O)CO)c4cc(F)ccc34)nc12.
What is the InChIKey of 2-[1-(3,4-dihydroxybutyl)-6-fluoroindazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is KCAVKWMGHFWNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O4/c1-22(2,11-31)27-21(33)15-8-24-20-19(15)26-16(9-25-20)18-14-4-3-12(23)7-17(14)29(28-18)6-5-13(32)10-30/h3-4,7-9,13,30-32H,5-6,10-11H2,1-2H3,(H,24,25)(H,27,33).
What are the key properties of 2-[1-(3,4-dihydroxybutyl)-6-fluoroindazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[1-(3,4-dihydroxybutyl)-6-fluoroindazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 456.48 g/mol, XLogP of 1.36, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dihydroxybutyl)-6-fluoroindazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71718968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).