1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea

C21H23F2N7O2 — CID 172625197

IUPAC1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea
SMILESCn1ccn2ncc(C(=O)N3CC4(CC(NC(=O)Nc5cncc(C(C)(F)F)c5)C4)C3)c12
InChIInChI=1S/C21H23F2N7O2/c1-20(22,23)13-5-14(9-24-8-13)26-19(32)27-15-6-21(7-15)11-29(12-21)18(31)16-10-25-30-4-3-28(2)17(16)30/h3-5,8-10,15H,6-7,11-12H2,1-2H3,(H2,26,27,32)
InChIKeyCSJXLGOTRAJAAZ-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.61
Rot. Bonds4

About 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea

1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea (PubChem CID 172625197) has the molecular formula C21H23F2N7O2 and a molecular weight of 443.46 g/mol. Its IUPAC name is 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea.

Molecular Properties

Compound Name1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea
PubChem CID172625197
Molecular FormulaC21H23F2N7O2
Molecular Weight443.46 g/mol
Exact Mass443.19
IUPAC Name1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea
SMILESCn1ccn2ncc(C(=O)N3CC4(CC(NC(=O)Nc5cncc(C(C)(F)F)c5)C4)C3)c12
InChIInChI=1S/C21H23F2N7O2/c1-20(22,23)13-5-14(9-24-8-13)26-19(32)27-15-6-21(7-15)11-29(12-21)18(31)16-10-25-30-4-3-28(2)17(16)30/h3-5,8-10,15H,6-7,11-12H2,1-2H3,(H2,26,27,32)
InChIKeyCSJXLGOTRAJAAZ-UHFFFAOYSA-N
XLogP2.61
TPSA96.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?
The IUPAC name of 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea (CID 172625197) is 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea.
What is the SMILES notation for 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?
The canonical SMILES for 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea is Cn1ccn2ncc(C(=O)N3CC4(CC(NC(=O)Nc5cncc(C(C)(F)F)c5)C4)C3)c12.
What is the InChIKey of 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?
The InChIKey is CSJXLGOTRAJAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O2/c1-20(22,23)13-5-14(9-24-8-13)26-19(32)27-15-6-21(7-15)11-29(12-21)18(31)16-10-25-30-4-3-28(2)17(16)30/h3-5,8-10,15H,6-7,11-12H2,1-2H3,(H2,26,27,32).
What are the key properties of 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?
1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea has a molecular weight of 443.46 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea is sourced from PubChem (CID 172625197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).