N-[(1S)-1-cyclohexylethyl]-2-(2,4-difluorophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C21H22F2N4O2 — CID 58522146

IUPACN-[(1S)-1-cyclohexylethyl]-2-(2,4-difluorophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@H](NC(=O)c1c[nH]c2ncc(Oc3ccc(F)cc3F)nc12)C1CCCCC1
InChIInChI=1S/C21H22F2N4O2/c1-12(13-5-3-2-4-6-13)26-21(28)15-10-24-20-19(15)27-18(11-25-20)29-17-8-7-14(22)9-16(17)23/h7-13H,2-6H2,1H3,(H,24,25)(H,26,28)/t12-/m0/s1
InChIKeyVYVNGQAXRLMEOG-LBPRGKRZSA-N
MW400.43 g/mol
LogP4.73
Rot. Bonds5

About N-[(1S)-1-cyclohexylethyl]-2-(2,4-difluorophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(1S)-1-cyclohexylethyl]-2-(2,4-difluorophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 58522146) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-2-(2,4-difluorophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-2-(2,4-difluorophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID58522146
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC NameN-[(1S)-1-cyclohexylethyl]-2-(2,4-difluorophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC[C@H](NC(=O)c1c[nH]c2ncc(Oc3ccc(F)cc3F)nc12)C1CCCCC1
InChIInChI=1S/C21H22F2N4O2/c1-12(13-5-3-2-4-6-13)26-21(28)15-10-24-20-19(15)27-18(11-25-20)29-17-8-7-14(22)9-16(17)23/h7-13H,2-6H2,1H3,(H,24,25)(H,26,28)/t12-/m0/s1
InChIKeyVYVNGQAXRLMEOG-LBPRGKRZSA-N
XLogP4.73
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-cyclohexylethyl]-2-(2,4-difluorophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-2-(2,4-difluorophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-2-(2,4-difluorophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 58522146) is N-[(1S)-1-cyclohexylethyl]-2-(2,4-difluorophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-2-(2,4-difluorophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-2-(2,4-difluorophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C[C@H](NC(=O)c1c[nH]c2ncc(Oc3ccc(F)cc3F)nc12)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-2-(2,4-difluorophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is VYVNGQAXRLMEOG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-12(13-5-3-2-4-6-13)26-21(28)15-10-24-20-19(15)27-18(11-25-20)29-17-8-7-14(22)9-16(17)23/h7-13H,2-6H2,1H3,(H,24,25)(H,26,28)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-2-(2,4-difluorophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(1S)-1-cyclohexylethyl]-2-(2,4-difluorophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 400.43 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-2-(2,4-difluorophenoxy)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 58522146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).