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

C21H22F3N7O2 — CID 172625043

IUPAC1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1ncc(C(F)(F)F)cc1NC(=O)NC1CC2(C1)CN(C(=O)c1cnn3ccn(C)c13)C2
InChIInChI=1S/C21H22F3N7O2/c1-12-16(5-13(8-25-12)21(22,23)24)28-19(33)27-14-6-20(7-14)10-30(11-20)18(32)15-9-26-31-4-3-29(2)17(15)31/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H2,27,28,33)
InChIKeyANJXBDXUKMWWSR-UHFFFAOYSA-N
MW461.45 g/mol
LogP2.82
Rot. Bonds3

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

1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 172625043) has the molecular formula C21H22F3N7O2 and a molecular weight of 461.45 g/mol. Its IUPAC name is 1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID172625043
Molecular FormulaC21H22F3N7O2
Molecular Weight461.45 g/mol
Exact Mass461.18
IUPAC Name1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1ncc(C(F)(F)F)cc1NC(=O)NC1CC2(C1)CN(C(=O)c1cnn3ccn(C)c13)C2
InChIInChI=1S/C21H22F3N7O2/c1-12-16(5-13(8-25-12)21(22,23)24)28-19(33)27-14-6-20(7-14)10-30(11-20)18(32)15-9-26-31-4-3-29(2)17(15)31/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H2,27,28,33)
InChIKeyANJXBDXUKMWWSR-UHFFFAOYSA-N
XLogP2.82
TPSA96.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea (CID 172625043) is 1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]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-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea is Cc1ncc(C(F)(F)F)cc1NC(=O)NC1CC2(C1)CN(C(=O)c1cnn3ccn(C)c13)C2.
What is the InChIKey of 1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is ANJXBDXUKMWWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O2/c1-12-16(5-13(8-25-12)21(22,23)24)28-19(33)27-14-6-20(7-14)10-30(11-20)18(32)15-9-26-31-4-3-29(2)17(15)31/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H2,27,28,33).
What are the key properties of 1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 461.45 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 172625043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).