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

C20H21F2N7O2 — CID 172625036

IUPAC1-[4-(difluoromethyl)-2-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)Nc5cc(C(F)F)ccn5)C4)C3)c12
InChIInChI=1S/C20H21F2N7O2/c1-27-4-5-29-17(27)14(9-24-29)18(30)28-10-20(11-28)7-13(8-20)25-19(31)26-15-6-12(16(21)22)2-3-23-15/h2-6,9,13,16H,7-8,10-11H2,1H3,(H2,23,25,26,31)
InChIKeyLACDZDQXYVZACA-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.43
Rot. Bonds4

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

1-[4-(difluoromethyl)-2-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea (PubChem CID 172625036) has the molecular formula C20H21F2N7O2 and a molecular weight of 429.43 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)-2-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea.

Molecular Properties

Compound Name1-[4-(difluoromethyl)-2-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea
PubChem CID172625036
Molecular FormulaC20H21F2N7O2
Molecular Weight429.43 g/mol
Exact Mass429.17
IUPAC Name1-[4-(difluoromethyl)-2-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)Nc5cc(C(F)F)ccn5)C4)C3)c12
InChIInChI=1S/C20H21F2N7O2/c1-27-4-5-29-17(27)14(9-24-29)18(30)28-10-20(11-28)7-13(8-20)25-19(31)26-15-6-12(16(21)22)2-3-23-15/h2-6,9,13,16H,7-8,10-11H2,1H3,(H2,23,25,26,31)
InChIKeyLACDZDQXYVZACA-UHFFFAOYSA-N
XLogP2.43
TPSA96.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
1-[4-fluoro-3-(trifluoromethoxy)phenyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea
CID 172625186
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
3-(4-iodo-2-pyridinyl)-1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea
CID 172625210
2-[2-[1-(trideuteriomethyl)imidazo[2,1-e]pyrazole-7-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-N-[4-(trifluoromethoxy)-2-pyridinyl]acetamide
CID 172625066
1-methyl-1-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]urea
CID 172625363
[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] N-[5-(trifluoromethoxy)-3-pyridinyl]carbamate
CID 178068790
1-[2-(1-methyl-3-morpholin-4-ylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 172625104
1-[2-[6-(hydroxymethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 172625069
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid
CID 164689267
[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
CID 138806010

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)-2-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?
The IUPAC name of 1-[4-(difluoromethyl)-2-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea (CID 172625036) is 1-[4-(difluoromethyl)-2-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-[4-(difluoromethyl)-2-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?
The canonical SMILES for 1-[4-(difluoromethyl)-2-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)Nc5cc(C(F)F)ccn5)C4)C3)c12.
What is the InChIKey of 1-[4-(difluoromethyl)-2-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?
The InChIKey is LACDZDQXYVZACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N7O2/c1-27-4-5-29-17(27)14(9-24-29)18(30)28-10-20(11-28)7-13(8-20)25-19(31)26-15-6-12(16(21)22)2-3-23-15/h2-6,9,13,16H,7-8,10-11H2,1H3,(H2,23,25,26,31).
What are the key properties of 1-[4-(difluoromethyl)-2-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea?
1-[4-(difluoromethyl)-2-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea has a molecular weight of 429.43 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)-2-pyridinyl]-3-[2-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl]urea is sourced from PubChem (CID 172625036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).