2-[[2-cyano-5-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]-1-(difluoromethyl)-N,N-dimethylaziridine-2-carboxamide

C20H20F2N8O2 — CID 145061283

IUPAC2-[[2-cyano-5-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]-1-(difluoromethyl)-N,N-dimethylaziridine-2-carboxamide
SMILESCN(C)C(=O)C1(Nc2cc(-c3cnc(NC(=O)C4CC4)cn3)cnc2C#N)CN1C(F)F
InChIInChI=1S/C20H20F2N8O2/c1-29(2)18(32)20(10-30(20)19(21)22)28-13-5-12(7-24-14(13)6-23)15-8-26-16(9-25-15)27-17(31)11-3-4-11/h5,7-9,11,19,28H,3-4,10H2,1-2H3,(H,26,27,31)
InChIKeyCGTNQRXRDXPUNT-UHFFFAOYSA-N
MW442.43 g/mol
LogP1.49
Rot. Bonds7

About 2-[[2-cyano-5-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]-1-(difluoromethyl)-N,N-dimethylaziridine-2-carboxamide

2-[[2-cyano-5-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]-1-(difluoromethyl)-N,N-dimethylaziridine-2-carboxamide (PubChem CID 145061283) has the molecular formula C20H20F2N8O2 and a molecular weight of 442.43 g/mol. Its IUPAC name is 2-[[2-cyano-5-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]-1-(difluoromethyl)-N,N-dimethylaziridine-2-carboxamide.

Molecular Properties

Compound Name2-[[2-cyano-5-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]-1-(difluoromethyl)-N,N-dimethylaziridine-2-carboxamide
PubChem CID145061283
Molecular FormulaC20H20F2N8O2
Molecular Weight442.43 g/mol
Exact Mass442.17
IUPAC Name2-[[2-cyano-5-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]-1-(difluoromethyl)-N,N-dimethylaziridine-2-carboxamide
SMILESCN(C)C(=O)C1(Nc2cc(-c3cnc(NC(=O)C4CC4)cn3)cnc2C#N)CN1C(F)F
InChIInChI=1S/C20H20F2N8O2/c1-29(2)18(32)20(10-30(20)19(21)22)28-13-5-12(7-24-14(13)6-23)15-8-26-16(9-25-15)27-17(31)11-3-4-11/h5,7-9,11,19,28H,3-4,10H2,1-2H3,(H,26,27,31)
InChIKeyCGTNQRXRDXPUNT-UHFFFAOYSA-N
XLogP1.49
TPSA126.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-5-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]-1-(difluoromethyl)-N,N-dimethylaziridine-2-carboxamide?
The IUPAC name of 2-[[2-cyano-5-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]-1-(difluoromethyl)-N,N-dimethylaziridine-2-carboxamide (CID 145061283) is 2-[[2-cyano-5-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]-1-(difluoromethyl)-N,N-dimethylaziridine-2-carboxamide.
What is the SMILES notation for 2-[[2-cyano-5-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]-1-(difluoromethyl)-N,N-dimethylaziridine-2-carboxamide?
The canonical SMILES for 2-[[2-cyano-5-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]-1-(difluoromethyl)-N,N-dimethylaziridine-2-carboxamide is CN(C)C(=O)C1(Nc2cc(-c3cnc(NC(=O)C4CC4)cn3)cnc2C#N)CN1C(F)F.
What is the InChIKey of 2-[[2-cyano-5-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]-1-(difluoromethyl)-N,N-dimethylaziridine-2-carboxamide?
The InChIKey is CGTNQRXRDXPUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N8O2/c1-29(2)18(32)20(10-30(20)19(21)22)28-13-5-12(7-24-14(13)6-23)15-8-26-16(9-25-15)27-17(31)11-3-4-11/h5,7-9,11,19,28H,3-4,10H2,1-2H3,(H,26,27,31).
What are the key properties of 2-[[2-cyano-5-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]-1-(difluoromethyl)-N,N-dimethylaziridine-2-carboxamide?
2-[[2-cyano-5-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]-1-(difluoromethyl)-N,N-dimethylaziridine-2-carboxamide has a molecular weight of 442.43 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-5-[5-(cyclopropanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]-1-(difluoromethyl)-N,N-dimethylaziridine-2-carboxamide is sourced from PubChem (CID 145061283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).