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

C19H17F3N6O2 — CID 126597567

IUPAC[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-3,3-difluorobutan-2-yl]carbamate
SMILESC[C@@H](NC(=O)Oc1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(C)(F)F
InChIInChI=1S/C19H17F3N6O2/c1-9(19(2,21)22)25-18(29)30-14-8-24-17-16(14)26-12(7-23-17)15-11-5-4-10(20)6-13(11)28(3)27-15/h4-9H,1-3H3,(H,23,24)(H,25,29)/t9-/m1/s1
InChIKeyZNXRQIRWSOGMGI-SECBINFHSA-N
MW418.38 g/mol
LogP3.78
Rot. Bonds4

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

[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-3,3-difluorobutan-2-yl]carbamate (PubChem CID 126597567) has the molecular formula C19H17F3N6O2 and a molecular weight of 418.38 g/mol. Its IUPAC name is [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-3,3-difluorobutan-2-yl]carbamate.

Molecular Properties

Compound Name[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-3,3-difluorobutan-2-yl]carbamate
PubChem CID126597567
Molecular FormulaC19H17F3N6O2
Molecular Weight418.38 g/mol
Exact Mass418.14
IUPAC Name[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-3,3-difluorobutan-2-yl]carbamate
SMILESC[C@@H](NC(=O)Oc1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(C)(F)F
InChIInChI=1S/C19H17F3N6O2/c1-9(19(2,21)22)25-18(29)30-14-8-24-17-16(14)26-12(7-23-17)15-11-5-4-10(20)6-13(11)28(3)27-15/h4-9H,1-3H3,(H,23,24)(H,25,29)/t9-/m1/s1
InChIKeyZNXRQIRWSOGMGI-SECBINFHSA-N
XLogP3.78
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[(2R)-3,3-difluorobutan-2-yl]carbamate?
The IUPAC name of [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-3,3-difluorobutan-2-yl]carbamate (CID 126597567) is [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-3,3-difluorobutan-2-yl]carbamate.
What is the SMILES notation for [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-3,3-difluorobutan-2-yl]carbamate?
The canonical SMILES for [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-3,3-difluorobutan-2-yl]carbamate is C[C@@H](NC(=O)Oc1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(C)(F)F.
What is the InChIKey of [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-3,3-difluorobutan-2-yl]carbamate?
The InChIKey is ZNXRQIRWSOGMGI-SECBINFHSA-N. The full InChI is InChI=1S/C19H17F3N6O2/c1-9(19(2,21)22)25-18(29)30-14-8-24-17-16(14)26-12(7-23-17)15-11-5-4-10(20)6-13(11)28(3)27-15/h4-9H,1-3H3,(H,23,24)(H,25,29)/t9-/m1/s1.
What are the key properties of [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-3,3-difluorobutan-2-yl]carbamate?
[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2R)-3,3-difluorobutan-2-yl]carbamate has a molecular weight of 418.38 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(2R)-3,3-difluorobutan-2-yl]carbamate is sourced from PubChem (CID 126597567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).