1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]urea

C19H19F3N8O2 — CID 172625439

IUPAC1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]urea
SMILESCn1ccn2ncc(C(=O)N3CC4(CC(NC(=O)Nc5nccc(C(F)(F)F)n5)C4)C3)c12
InChIInChI=1S/C19H19F3N8O2/c1-28-4-5-30-14(28)12(8-24-30)15(31)29-9-18(10-29)6-11(7-18)25-17(32)27-16-23-3-2-13(26-16)19(20,21)22/h2-5,8,11H,6-7,9-10H2,1H3,(H2,23,25,26,27,32)
InChIKeyGEUHKRHFVAOBSW-UHFFFAOYSA-N
MW448.41 g/mol
LogP1.91
Rot. Bonds3

About 1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]urea

1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]urea (PubChem CID 172625439) has the molecular formula C19H19F3N8O2 and a molecular weight of 448.41 g/mol. Its IUPAC name is 1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]urea
PubChem CID172625439
Molecular FormulaC19H19F3N8O2
Molecular Weight448.41 g/mol
Exact Mass448.16
IUPAC Name1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]urea
SMILESCn1ccn2ncc(C(=O)N3CC4(CC(NC(=O)Nc5nccc(C(F)(F)F)n5)C4)C3)c12
InChIInChI=1S/C19H19F3N8O2/c1-28-4-5-30-14(28)12(8-24-30)15(31)29-9-18(10-29)6-11(7-18)25-17(32)27-16-23-3-2-13(26-16)19(20,21)22/h2-5,8,11H,6-7,9-10H2,1H3,(H2,23,25,26,27,32)
InChIKeyGEUHKRHFVAOBSW-UHFFFAOYSA-N
XLogP1.91
TPSA109.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]urea?
The IUPAC name of 1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]urea (CID 172625439) is 1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]urea.
What is the SMILES notation for 1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]urea?
The canonical SMILES for 1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]urea is Cn1ccn2ncc(C(=O)N3CC4(CC(NC(=O)Nc5nccc(C(F)(F)F)n5)C4)C3)c12.
What is the InChIKey of 1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]urea?
The InChIKey is GEUHKRHFVAOBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N8O2/c1-28-4-5-30-14(28)12(8-24-30)15(31)29-9-18(10-29)6-11(7-18)25-17(32)27-16-23-3-2-13(26-16)19(20,21)22/h2-5,8,11H,6-7,9-10H2,1H3,(H2,23,25,26,27,32).
What are the key properties of 1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]urea?
1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]urea has a molecular weight of 448.41 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]urea is sourced from PubChem (CID 172625439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).