N-[5-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide

C26H28ClFN6O2 — CID 122184118

IUPACN-[5-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CC2CC2C1
InChIInChI=1S/C26H28ClFN6O2/c1-14(2)34-21(10-23(31-34)30-15(3)35)16-9-22(33-12-17-8-18(17)13-33)25(29-11-16)32(4)26(36)24-19(27)6-5-7-20(24)28/h5-7,9-11,14,17-18H,8,12-13H2,1-4H3,(H,30,31,35)/i4D3
InChIKeyBVSYOQKSSURMLP-GKOSEXJESA-N
MW514.02 g/mol
LogP5.01
Rot. Bonds7

About N-[5-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide

N-[5-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide (PubChem CID 122184118) has the molecular formula C26H28ClFN6O2 and a molecular weight of 514.02 g/mol. Its IUPAC name is N-[5-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide.

Molecular Properties

Compound NameN-[5-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
PubChem CID122184118
Molecular FormulaC26H28ClFN6O2
Molecular Weight514.02 g/mol
Exact Mass513.21
IUPAC NameN-[5-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CC2CC2C1
InChIInChI=1S/C26H28ClFN6O2/c1-14(2)34-21(10-23(31-34)30-15(3)35)16-9-22(33-12-17-8-18(17)13-33)25(29-11-16)32(4)26(36)24-19(27)6-5-7-20(24)28/h5-7,9-11,14,17-18H,8,12-13H2,1-4H3,(H,30,31,35)/i4D3
InChIKeyBVSYOQKSSURMLP-GKOSEXJESA-N
XLogP5.01
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.02
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide with MolForge

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Related Compounds

N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[3-(1,3-dihydroxypropan-2-ylcarbamoylamino)-1-propan-2-ylpyrazol-5-yl]phenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
CID 122184130
N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-pyrrolidin-1-ylphenyl]-2-chloro-6-fluoro-N-methylbenzamide
CID 122184181
N-[4-[3-acetamido-1-(oxetan-3-yl)pyrazol-5-yl]-2-(3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-chloro-6-fluoro-N-methylbenzamide
CID 122184216
N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-phenylphenyl]-2-chloro-6-fluoro-N-methylbenzamide
CID 122184214
4-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(2-chloro-6-fluorobenzoyl)-methylamino]phenyl]-5-chloro-N-(2,3-dihydroxypropyl)pyridine-2-carboxamide
CID 90078129
2-chloro-6-fluoro-N-[4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-N-(trideuteriomethyl)benzamide
CID 122184104
N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclopropylmethylsulfanyl)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide
CID 123318396
2-chloro-6-fluoro-N-[2-(3-fluoroazetidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylbenzamide
CID 90078196
4-chloro-3-[6-[(2-chloro-6-fluorobenzoyl)-methylamino]-5-(cyclobutylmethoxy)-3-pyridinyl]benzoic acid
CID 72721898
2-chloro-N-[4-(dimethylamino)-2-piperidin-1-ylpyrimidin-5-yl]-6-fluorobenzamide
CID 91969367
2-chloro-6-fluoro-N-(1-methylpyrazol-3-yl)benzamide
CID 51228899
2-chloro-N-cyclopropyl-6-fluoro-N-[(1-methylpyrrol-2-yl)methyl]benzamide
CID 90495850

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
The IUPAC name of N-[5-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide (CID 122184118) is N-[5-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide.
What is the SMILES notation for N-[5-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
The canonical SMILES for N-[5-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide is [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CC2CC2C1.
What is the InChIKey of N-[5-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
The InChIKey is BVSYOQKSSURMLP-GKOSEXJESA-N. The full InChI is InChI=1S/C26H28ClFN6O2/c1-14(2)34-21(10-23(31-34)30-15(3)35)16-9-22(33-12-17-8-18(17)13-33)25(29-11-16)32(4)26(36)24-19(27)6-5-7-20(24)28/h5-7,9-11,14,17-18H,8,12-13H2,1-4H3,(H,30,31,35)/i4D3.
What are the key properties of N-[5-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
N-[5-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide has a molecular weight of 514.02 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide is sourced from PubChem (CID 122184118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).