[2-(5,6-difluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-1-methoxypropan-2-yl]carbamate

C19H18F2N6O3 — CID 126597501

IUPAC[2-(5,6-difluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-1-methoxypropan-2-yl]carbamate
SMILESCOC[C@H](C)NC(=O)Oc1c[nH]c2ncc(-c3nn(C)c4cc(F)c(F)cc34)nc12
InChIInChI=1S/C19H18F2N6O3/c1-9(8-29-3)24-19(28)30-15-7-23-18-17(15)25-13(6-22-18)16-10-4-11(20)12(21)5-14(10)27(2)26-16/h4-7,9H,8H2,1-3H3,(H,22,23)(H,24,28)/t9-/m0/s1
InChIKeyFWDODXFHRANZNB-VIFPVBQESA-N
MW416.39 g/mol
LogP2.91
Rot. Bonds5

About [2-(5,6-difluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-1-methoxypropan-2-yl]carbamate

[2-(5,6-difluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-1-methoxypropan-2-yl]carbamate (PubChem CID 126597501) has the molecular formula C19H18F2N6O3 and a molecular weight of 416.39 g/mol. Its IUPAC name is [2-(5,6-difluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-1-methoxypropan-2-yl]carbamate.

Molecular Properties

Compound Name[2-(5,6-difluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-1-methoxypropan-2-yl]carbamate
PubChem CID126597501
Molecular FormulaC19H18F2N6O3
Molecular Weight416.39 g/mol
Exact Mass416.14
IUPAC Name[2-(5,6-difluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-1-methoxypropan-2-yl]carbamate
SMILESCOC[C@H](C)NC(=O)Oc1c[nH]c2ncc(-c3nn(C)c4cc(F)c(F)cc34)nc12
InChIInChI=1S/C19H18F2N6O3/c1-9(8-29-3)24-19(28)30-15-7-23-18-17(15)25-13(6-22-18)16-10-4-11(20)12(21)5-14(10)27(2)26-16/h4-7,9H,8H2,1-3H3,(H,22,23)(H,24,28)/t9-/m0/s1
InChIKeyFWDODXFHRANZNB-VIFPVBQESA-N
XLogP2.91
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(5,6-difluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-1-methoxypropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(5,6-difluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-1-methoxypropan-2-yl]carbamate?
The IUPAC name of [2-(5,6-difluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-1-methoxypropan-2-yl]carbamate (CID 126597501) is [2-(5,6-difluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-1-methoxypropan-2-yl]carbamate.
What is the SMILES notation for [2-(5,6-difluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-1-methoxypropan-2-yl]carbamate?
The canonical SMILES for [2-(5,6-difluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-1-methoxypropan-2-yl]carbamate is COC[C@H](C)NC(=O)Oc1c[nH]c2ncc(-c3nn(C)c4cc(F)c(F)cc34)nc12.
What is the InChIKey of [2-(5,6-difluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-1-methoxypropan-2-yl]carbamate?
The InChIKey is FWDODXFHRANZNB-VIFPVBQESA-N. The full InChI is InChI=1S/C19H18F2N6O3/c1-9(8-29-3)24-19(28)30-15-7-23-18-17(15)25-13(6-22-18)16-10-4-11(20)12(21)5-14(10)27(2)26-16/h4-7,9H,8H2,1-3H3,(H,22,23)(H,24,28)/t9-/m0/s1.
What are the key properties of [2-(5,6-difluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-1-methoxypropan-2-yl]carbamate?
[2-(5,6-difluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-1-methoxypropan-2-yl]carbamate has a molecular weight of 416.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6-difluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-1-methoxypropan-2-yl]carbamate is sourced from PubChem (CID 126597501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).