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

C27H27ClFN5O3 — CID 122184216

IUPACN-[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
SMILESCC(=O)Nc1cc(-c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CC4CC4C3)c2)n(C2COC2)n1
InChIInChI=1S/C27H27ClFN5O3/c1-15(35)30-25-10-23(34(31-25)19-13-37-14-19)16-6-7-22(24(9-16)33-11-17-8-18(17)12-33)32(2)27(36)26-20(28)4-3-5-21(26)29/h3-7,9-10,17-19H,8,11-14H2,1-2H3,(H,30,31,35)
InChIKeyGFKJGIBXWUGVHD-UHFFFAOYSA-N
MW524.00 g/mol
LogP4.61
Rot. Bonds6

About 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

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 (PubChem CID 122184216) has the molecular formula C27H27ClFN5O3 and a molecular weight of 524.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID122184216
Molecular FormulaC27H27ClFN5O3
Molecular Weight524.00 g/mol
Exact Mass523.18
IUPAC NameN-[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
SMILESCC(=O)Nc1cc(-c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CC4CC4C3)c2)n(C2COC2)n1
InChIInChI=1S/C27H27ClFN5O3/c1-15(35)30-25-10-23(34(31-25)19-13-37-14-19)16-6-7-22(24(9-16)33-11-17-8-18(17)12-33)32(2)27(36)26-20(28)4-3-5-21(26)29/h3-7,9-10,17-19H,8,11-14H2,1-2H3,(H,30,31,35)
InChIKeyGFKJGIBXWUGVHD-UHFFFAOYSA-N
XLogP4.61
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.00
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-pyrrolidin-1-ylphenyl]-2-chloro-6-fluoro-N-methylbenzamide
CID 122184181
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-[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
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-[2-(3-fluoroazetidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methylbenzamide
CID 90078196
2-chloro-N-[4-[2-chloro-5-(7-hydroxy-6,6-dimethylheptanoyl)phenyl]-2-(3-fluoroazetidin-1-yl)phenyl]-6-fluoro-N-methylbenzamide
CID 123245950
N-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(5-carbamoyl-2-chlorophenyl)phenyl]-2-fluoro-N,3-dimethylbenzamide
CID 90078156
(2-chloro-6-fluorophenyl)-[9-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]methanone
CID 170450844
3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[methyl(1-phenylethenyl)amino]phenyl]-4-chlorobenzamide
CID 90078037
2-chloro-6-fluoro-N-(1-methylpyrazol-3-yl)benzamide
CID 51228899
(2-chloro-6-fluorophenyl)-[7-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]methanone
CID 171593232

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1cc(-c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CC4CC4C3)c2)n(C2COC2)n1.
What is the InChIKey of 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?
The InChIKey is GFKJGIBXWUGVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O3/c1-15(35)30-25-10-23(34(31-25)19-13-37-14-19)16-6-7-22(24(9-16)33-11-17-8-18(17)12-33)32(2)27(36)26-20(28)4-3-5-21(26)29/h3-7,9-10,17-19H,8,11-14H2,1-2H3,(H,30,31,35).
What are the key properties of 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?
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 has a molecular weight of 524.00 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122184216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).