[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methanone

C22H20F2N6O — CID 164829648

IUPAC[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methanone
SMILES[C-]#[N+]c1cc(N2CC3CCC(C2)C3C(=O)N2N=CCC2c2cc(F)cc(F)c2)ncn1
InChIInChI=1S/C22H20F2N6O/c1-25-19-9-20(27-12-26-19)29-10-13-2-3-14(11-29)21(13)22(31)30-18(4-5-28-30)15-6-16(23)8-17(24)7-15/h5-9,12-14,18,21H,2-4,10-11H2
InChIKeyREJVTNYDAHGLGX-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.73
Rot. Bonds3

About [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methanone

[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 164829648) has the molecular formula C22H20F2N6O and a molecular weight of 422.44 g/mol. Its IUPAC name is [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID164829648
Molecular FormulaC22H20F2N6O
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methanone
SMILES[C-]#[N+]c1cc(N2CC3CCC(C2)C3C(=O)N2N=CCC2c2cc(F)cc(F)c2)ncn1
InChIInChI=1S/C22H20F2N6O/c1-25-19-9-20(27-12-26-19)29-10-13-2-3-14(11-29)21(13)22(31)30-18(4-5-28-30)15-6-16(23)8-17(24)7-15/h5-9,12-14,18,21H,2-4,10-11H2
InChIKeyREJVTNYDAHGLGX-UHFFFAOYSA-N
XLogP3.73
TPSA66.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[(3aS,6aR)-2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 164829658
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[2-(6-isocyanopyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methanone
CID 164829650
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(6-isocyanopyrimidin-4-yl)piperidin-4-yl]methanone
CID 177260559
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[5-(6-isocyanopyrimidin-4-yl)-5-azaspiro[2.5]octan-8-yl]methanone
CID 164829703
N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide
CID 134521391
[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone
CID 153366893
6-[(3R,4S)-3-fluoro-4-[(3S)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 151970083
6-[(3R,4S)-4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide
CID 150959582
4-azaspiro[2.5]octan-7-yl-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;4-chloro-6-isocyanopyrimidine;tetrakis(6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carboxamide);[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(6-isocyanopyrimidin-4-yl)-4-azaspiro[2.5]octan-7-yl]methanone;[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone;spiro[2.5]octane-7-carboxylic acid
CID 167545485
[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 134521628
cyclohexyl-[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazol-2-yl]methanone
CID 122703708
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 163681279

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methanone (CID 164829648) is [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methanone is [C-]#[N+]c1cc(N2CC3CCC(C2)C3C(=O)N2N=CCC2c2cc(F)cc(F)c2)ncn1.
What is the InChIKey of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is REJVTNYDAHGLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O/c1-25-19-9-20(27-12-26-19)29-10-13-2-3-14(11-29)21(13)22(31)30-18(4-5-28-30)15-6-16(23)8-17(24)7-15/h5-9,12-14,18,21H,2-4,10-11H2.
What are the key properties of [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methanone?
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 422.44 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(6-isocyanopyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 164829648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).