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

C21H19ClFN7O3 — CID 126597778

IUPAC[2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-fluoroazetidin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)Oc1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(F)C1
InChIInChI=1S/C21H19ClFN7O3/c1-10(20(31)30-8-12(23)9-30)26-21(32)33-16-7-25-19-18(16)27-14(6-24-19)17-13-4-3-11(22)5-15(13)29(2)28-17/h3-7,10,12H,8-9H2,1-2H3,(H,24,25)(H,26,32)/t10-/m1/s1
InChIKeyAQGAJHRHOGKONI-SNVBAGLBSA-N
MW471.88 g/mol
LogP2.82
Rot. Bonds4

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

[2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-fluoroazetidin-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 126597778) has the molecular formula C21H19ClFN7O3 and a molecular weight of 471.88 g/mol. Its IUPAC name is [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-fluoroazetidin-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name[2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-fluoroazetidin-1-yl)-1-oxopropan-2-yl]carbamate
PubChem CID126597778
Molecular FormulaC21H19ClFN7O3
Molecular Weight471.88 g/mol
Exact Mass471.12
IUPAC Name[2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-fluoroazetidin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)Oc1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(F)C1
InChIInChI=1S/C21H19ClFN7O3/c1-10(20(31)30-8-12(23)9-30)26-21(32)33-16-7-25-19-18(16)27-14(6-24-19)17-13-4-3-11(22)5-15(13)29(2)28-17/h3-7,10,12H,8-9H2,1-2H3,(H,24,25)(H,26,32)/t10-/m1/s1
InChIKeyAQGAJHRHOGKONI-SNVBAGLBSA-N
XLogP2.82
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.88
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-fluoroazetidin-1-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-fluoroazetidin-1-yl)-1-oxopropan-2-yl]carbamate (CID 126597778) is [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-fluoroazetidin-1-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-fluoroazetidin-1-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-fluoroazetidin-1-yl)-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)Oc1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(F)C1.
What is the InChIKey of [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-fluoroazetidin-1-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is AQGAJHRHOGKONI-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H19ClFN7O3/c1-10(20(31)30-8-12(23)9-30)26-21(32)33-16-7-25-19-18(16)27-14(6-24-19)17-13-4-3-11(22)5-15(13)29(2)28-17/h3-7,10,12H,8-9H2,1-2H3,(H,24,25)(H,26,32)/t10-/m1/s1.
What are the key properties of [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-fluoroazetidin-1-yl)-1-oxopropan-2-yl]carbamate?
[2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-fluoroazetidin-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 471.88 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-chloro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-1-(3-fluoroazetidin-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126597778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).