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

C26H24FN7O2 — CID 126597483

IUPAC[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
SMILESCn1nc(-c2cnc3[nH]cc(OC(=O)N[C@@H]4CCN(Cc5ccccc5)C4)c3n2)c2ccc(F)cc21
InChIInChI=1S/C26H24FN7O2/c1-33-21-11-17(27)7-8-19(21)23(32-33)20-12-28-25-24(31-20)22(13-29-25)36-26(35)30-18-9-10-34(15-18)14-16-5-3-2-4-6-16/h2-8,11-13,18H,9-10,14-15H2,1H3,(H,28,29)(H,30,35)/t18-/m1/s1
InChIKeyLWPYIOVTCMAFHG-GOSISDBHSA-N
MW485.52 g/mol
LogP4.01
Rot. Bonds5

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

[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate (PubChem CID 126597483) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
PubChem CID126597483
Molecular FormulaC26H24FN7O2
Molecular Weight485.52 g/mol
Exact Mass485.20
IUPAC Name[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
SMILESCn1nc(-c2cnc3[nH]cc(OC(=O)N[C@@H]4CCN(Cc5ccccc5)C4)c3n2)c2ccc(F)cc21
InChIInChI=1S/C26H24FN7O2/c1-33-21-11-17(27)7-8-19(21)23(32-33)20-12-28-25-24(31-20)22(13-29-25)36-26(35)30-18-9-10-34(15-18)14-16-5-3-2-4-6-16/h2-8,11-13,18H,9-10,14-15H2,1H3,(H,28,29)(H,30,35)/t18-/m1/s1
InChIKeyLWPYIOVTCMAFHG-GOSISDBHSA-N
XLogP4.01
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.01
H-Bond Donors ≤ 52
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-[(3R)-1-benzylpyrrolidin-3-yl]carbamate?
The IUPAC name of [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate (CID 126597483) is [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate?
The canonical SMILES for [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate is Cn1nc(-c2cnc3[nH]cc(OC(=O)N[C@@H]4CCN(Cc5ccccc5)C4)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-[(3R)-1-benzylpyrrolidin-3-yl]carbamate?
The InChIKey is LWPYIOVTCMAFHG-GOSISDBHSA-N. The full InChI is InChI=1S/C26H24FN7O2/c1-33-21-11-17(27)7-8-19(21)23(32-33)20-12-28-25-24(31-20)22(13-29-25)36-26(35)30-18-9-10-34(15-18)14-16-5-3-2-4-6-16/h2-8,11-13,18H,9-10,14-15H2,1H3,(H,28,29)(H,30,35)/t18-/m1/s1.
What are the key properties of [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate?
[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate has a molecular weight of 485.52 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 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-[(3R)-1-benzylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 126597483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).