(1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-yl)-[(1R,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]methanone

C22H23F2N3O — CID 154855029

IUPAC(1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-yl)-[(1R,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1c1cnn(-c2ccccc2)c1)N1C2CCC1CC1(C2)CC1(F)F
InChIInChI=1S/C22H23F2N3O/c23-22(24)13-21(22)9-16-6-7-17(10-21)27(16)20(28)19-8-18(19)14-11-25-26(12-14)15-4-2-1-3-5-15/h1-5,11-12,16-19H,6-10,13H2/t16?,17?,18-,19+,21?/m0/s1
InChIKeyRDHOERIBSYBQQA-JSMKSKOISA-N
MW383.44 g/mol
LogP4.15
Rot. Bonds3

About (1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-yl)-[(1R,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]methanone

(1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-yl)-[(1R,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]methanone (PubChem CID 154855029) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is (1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-yl)-[(1R,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]methanone.

Molecular Properties

Compound Name(1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-yl)-[(1R,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]methanone
PubChem CID154855029
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC Name(1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-yl)-[(1R,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1c1cnn(-c2ccccc2)c1)N1C2CCC1CC1(C2)CC1(F)F
InChIInChI=1S/C22H23F2N3O/c23-22(24)13-21(22)9-16-6-7-17(10-21)27(16)20(28)19-8-18(19)14-11-25-26(12-14)15-4-2-1-3-5-15/h1-5,11-12,16-19H,6-10,13H2/t16?,17?,18-,19+,21?/m0/s1
InChIKeyRDHOERIBSYBQQA-JSMKSKOISA-N
XLogP4.15
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-yl)-[(1R,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]methanone with MolForge

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Related Compounds

trans-(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropan-1-amine;dihydrochloride
CID 170910890
4-[2-(bromomethyl)cyclopropyl]-1-phenylpyrazole
CID 81350650
tert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962890
2-[(1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60790945
cis-(1S,2R)-N-[(1-phenylpyrazol-4-yl)methyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 94388476
5-methyl-N-[(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropyl]-1H-pyrazole-4-carboxamide
CID 167850947
1-[[(1R,3R)-3-hydroxycyclopentyl]methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 99792880
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 111630456
2-(cyclobutylmethyl)-1-[(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropyl]guanidine
CID 120663100
2-(1-phenylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid
CID 60920769
2-methyl-1-(1-phenylpyrazol-4-yl)cyclopropan-1-ol
CID 79333368
N-(1-adamantyl)-1-phenylpyrazole-4-carboxamide
CID 27650301

Frequently Asked Questions

What is the IUPAC name of (1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-yl)-[(1R,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]methanone?
The IUPAC name of (1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-yl)-[(1R,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]methanone (CID 154855029) is (1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-yl)-[(1R,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]methanone.
What is the SMILES notation for (1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-yl)-[(1R,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]methanone?
The canonical SMILES for (1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-yl)-[(1R,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]methanone is O=C([C@@H]1C[C@H]1c1cnn(-c2ccccc2)c1)N1C2CCC1CC1(C2)CC1(F)F.
What is the InChIKey of (1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-yl)-[(1R,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]methanone?
The InChIKey is RDHOERIBSYBQQA-JSMKSKOISA-N. The full InChI is InChI=1S/C22H23F2N3O/c23-22(24)13-21(22)9-16-6-7-17(10-21)27(16)20(28)19-8-18(19)14-11-25-26(12-14)15-4-2-1-3-5-15/h1-5,11-12,16-19H,6-10,13H2/t16?,17?,18-,19+,21?/m0/s1.
What are the key properties of (1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-yl)-[(1R,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]methanone?
(1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-yl)-[(1R,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]methanone has a molecular weight of 383.44 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1',1'-difluorospiro[8-azabicyclo[3.2.1]octane-3,2'-cyclopropane]-8-yl)-[(1R,2R)-2-(1-phenylpyrazol-4-yl)cyclopropyl]methanone is sourced from PubChem (CID 154855029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).