N-[(2R,3S)-1-(4-cyanopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C22H28N6O2 — CID 58438599

IUPACN-[(2R,3S)-1-(4-cyanopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC[C@H](C)[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCC(C#N)CC1
InChIInChI=1S/C22H28N6O2/c1-3-13(2)18(22(30)28-8-6-14(10-23)7-9-28)27-21(29)16-11-24-20-19(16)26-17(12-25-20)15-4-5-15/h11-15,18H,3-9H2,1-2H3,(H,24,25)(H,27,29)/t13-,18+/m0/s1
InChIKeyNQCPOKKLWGNSBB-SCLBCKFNSA-N
MW408.51 g/mol
LogP2.74
Rot. Bonds6

About N-[(2R,3S)-1-(4-cyanopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(2R,3S)-1-(4-cyanopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 58438599) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[(2R,3S)-1-(4-cyanopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-(4-cyanopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID58438599
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC NameN-[(2R,3S)-1-(4-cyanopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCC[C@H](C)[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCC(C#N)CC1
InChIInChI=1S/C22H28N6O2/c1-3-13(2)18(22(30)28-8-6-14(10-23)7-9-28)27-21(29)16-11-24-20-19(16)26-17(12-25-20)15-4-5-15/h11-15,18H,3-9H2,1-2H3,(H,24,25)(H,27,29)/t13-,18+/m0/s1
InChIKeyNQCPOKKLWGNSBB-SCLBCKFNSA-N
XLogP2.74
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R,3S)-1-(4-cyanopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(4-cyanopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(2R,3S)-1-(4-cyanopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 58438599) is N-[(2R,3S)-1-(4-cyanopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(2R,3S)-1-(4-cyanopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(2R,3S)-1-(4-cyanopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC[C@H](C)[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCC(C#N)CC1.
What is the InChIKey of N-[(2R,3S)-1-(4-cyanopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is NQCPOKKLWGNSBB-SCLBCKFNSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-3-13(2)18(22(30)28-8-6-14(10-23)7-9-28)27-21(29)16-11-24-20-19(16)26-17(12-25-20)15-4-5-15/h11-15,18H,3-9H2,1-2H3,(H,24,25)(H,27,29)/t13-,18+/m0/s1.
What are the key properties of N-[(2R,3S)-1-(4-cyanopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(2R,3S)-1-(4-cyanopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-(4-cyanopiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-cyclopropyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 58438599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).