[2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate

C22H18ClFN8O3 — CID 126597513

IUPAC[2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)Oc1c[nH]c2ncc(-c3nn(C)c4cc(Cl)cc(F)c34)nc12)C(=O)N1CC(C#N)C1
InChIInChI=1S/C22H18ClFN8O3/c1-10(21(33)32-8-11(5-25)9-32)28-22(34)35-16-7-27-20-19(16)29-14(6-26-20)18-17-13(24)3-12(23)4-15(17)31(2)30-18/h3-4,6-7,10-11H,8-9H2,1-2H3,(H,26,27)(H,28,34)/t10-/m1/s1
InChIKeyWZACKQXBVYQCET-SNVBAGLBSA-N
MW496.89 g/mol
LogP2.76
Rot. Bonds4

About [2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate

[2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 126597513) has the molecular formula C22H18ClFN8O3 and a molecular weight of 496.89 g/mol. Its IUPAC name is [2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name[2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate
PubChem CID126597513
Molecular FormulaC22H18ClFN8O3
Molecular Weight496.89 g/mol
Exact Mass496.12
IUPAC Name[2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)Oc1c[nH]c2ncc(-c3nn(C)c4cc(Cl)cc(F)c34)nc12)C(=O)N1CC(C#N)C1
InChIInChI=1S/C22H18ClFN8O3/c1-10(21(33)32-8-11(5-25)9-32)28-22(34)35-16-7-27-20-19(16)29-14(6-26-20)18-17-13(24)3-12(23)4-15(17)31(2)30-18/h3-4,6-7,10-11H,8-9H2,1-2H3,(H,26,27)(H,28,34)/t10-/m1/s1
InChIKeyWZACKQXBVYQCET-SNVBAGLBSA-N
XLogP2.76
TPSA141.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.89
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of [2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate (CID 126597513) is [2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for [2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for [2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)Oc1c[nH]c2ncc(-c3nn(C)c4cc(Cl)cc(F)c34)nc12)C(=O)N1CC(C#N)C1.
What is the InChIKey of [2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is WZACKQXBVYQCET-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H18ClFN8O3/c1-10(21(33)32-8-11(5-25)9-32)28-22(34)35-16-7-27-20-19(16)29-14(6-26-20)18-17-13(24)3-12(23)4-15(17)31(2)30-18/h3-4,6-7,10-11H,8-9H2,1-2H3,(H,26,27)(H,28,34)/t10-/m1/s1.
What are the key properties of [2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate?
[2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 496.89 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-chloro-4-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126597513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).