N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-cyanomorpholin-4-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide

C22H22N8O3 — CID 121279490

IUPACN-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-cyanomorpholin-4-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
SMILESC[C@H](Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N)C(=O)N1CCOC[C@@H]1C#N
InChIInChI=1S/C22H22N8O3/c1-13(22(32)30-4-5-33-12-16(30)7-23)28-17-6-15(9-25-18(17)8-24)19-10-27-20(11-26-19)29-21(31)14-2-3-14/h6,9-11,13-14,16,28H,2-5,12H2,1H3,(H,27,29,31)/t13-,16-/m0/s1
InChIKeyNEZGQEVMNZOEMQ-BBRMVZONSA-N
MW446.47 g/mol
LogP1.31
Rot. Bonds6

About N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-cyanomorpholin-4-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide

N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-cyanomorpholin-4-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide (PubChem CID 121279490) has the molecular formula C22H22N8O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-cyanomorpholin-4-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-cyanomorpholin-4-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
PubChem CID121279490
Molecular FormulaC22H22N8O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC NameN-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-cyanomorpholin-4-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
SMILESC[C@H](Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N)C(=O)N1CCOC[C@@H]1C#N
InChIInChI=1S/C22H22N8O3/c1-13(22(32)30-4-5-33-12-16(30)7-23)28-17-6-15(9-25-18(17)8-24)19-10-27-20(11-26-19)29-21(31)14-2-3-14/h6,9-11,13-14,16,28H,2-5,12H2,1H3,(H,27,29,31)/t13-,16-/m0/s1
InChIKeyNEZGQEVMNZOEMQ-BBRMVZONSA-N
XLogP1.31
TPSA156.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-cyanomorpholin-4-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-cyanomorpholin-4-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-cyanomorpholin-4-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide (CID 121279490) is N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-cyanomorpholin-4-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-cyanomorpholin-4-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-cyanomorpholin-4-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide is C[C@H](Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N)C(=O)N1CCOC[C@@H]1C#N.
What is the InChIKey of N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-cyanomorpholin-4-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?
The InChIKey is NEZGQEVMNZOEMQ-BBRMVZONSA-N. The full InChI is InChI=1S/C22H22N8O3/c1-13(22(32)30-4-5-33-12-16(30)7-23)28-17-6-15(9-25-18(17)8-24)19-10-27-20(11-26-19)29-21(31)14-2-3-14/h6,9-11,13-14,16,28H,2-5,12H2,1H3,(H,27,29,31)/t13-,16-/m0/s1.
What are the key properties of N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-cyanomorpholin-4-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?
N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-cyanomorpholin-4-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide has a molecular weight of 446.47 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-cyano-5-[[(2S)-1-[(3S)-3-cyanomorpholin-4-yl]-1-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 121279490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).