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

C20H22FN7O2 — CID 121271885

IUPACN-[5-[6-cyano-5-[[(2S)-1-[2-fluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
SMILESCN(CCF)C[C@@H](C=O)Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N
InChIInChI=1S/C20H22FN7O2/c1-28(5-4-21)11-15(12-29)26-16-6-14(8-23-17(16)7-22)18-9-25-19(10-24-18)27-20(30)13-2-3-13/h6,8-10,12-13,15,26H,2-5,11H2,1H3,(H,25,27,30)/t15-/m0/s1
InChIKeyULTQXQAIBYTLBY-HNNXBMFYSA-N
MW411.44 g/mol
LogP1.64
Rot. Bonds10

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

N-[5-[6-cyano-5-[[(2S)-1-[2-fluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide (PubChem CID 121271885) has the molecular formula C20H22FN7O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[5-[6-cyano-5-[[(2S)-1-[2-fluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[6-cyano-5-[[(2S)-1-[2-fluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
PubChem CID121271885
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC NameN-[5-[6-cyano-5-[[(2S)-1-[2-fluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide
SMILESCN(CCF)C[C@@H](C=O)Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N
InChIInChI=1S/C20H22FN7O2/c1-28(5-4-21)11-15(12-29)26-16-6-14(8-23-17(16)7-22)18-9-25-19(10-24-18)27-20(30)13-2-3-13/h6,8-10,12-13,15,26H,2-5,11H2,1H3,(H,25,27,30)/t15-/m0/s1
InChIKeyULTQXQAIBYTLBY-HNNXBMFYSA-N
XLogP1.64
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-cyano-5-[[(2S)-1-[2-fluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[6-cyano-5-[[(2S)-1-[2-fluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide (CID 121271885) is N-[5-[6-cyano-5-[[(2S)-1-[2-fluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[6-cyano-5-[[(2S)-1-[2-fluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[6-cyano-5-[[(2S)-1-[2-fluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide is CN(CCF)C[C@@H](C=O)Nc1cc(-c2cnc(NC(=O)C3CC3)cn2)cnc1C#N.
What is the InChIKey of N-[5-[6-cyano-5-[[(2S)-1-[2-fluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?
The InChIKey is ULTQXQAIBYTLBY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22FN7O2/c1-28(5-4-21)11-15(12-29)26-16-6-14(8-23-17(16)7-22)18-9-25-19(10-24-18)27-20(30)13-2-3-13/h6,8-10,12-13,15,26H,2-5,11H2,1H3,(H,25,27,30)/t15-/m0/s1.
What are the key properties of N-[5-[6-cyano-5-[[(2S)-1-[2-fluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide?
N-[5-[6-cyano-5-[[(2S)-1-[2-fluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide has a molecular weight of 411.44 g/mol, XLogP of 1.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-cyano-5-[[(2S)-1-[2-fluoroethyl(methyl)amino]-3-oxopropan-2-yl]amino]-3-pyridinyl]pyrazin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 121271885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).