N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2R)-2-methylbutoxy]-4-(1-methylpyrazol-4-yl)benzamide

C23H29N5O2 — CID 151649192

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2R)-2-methylbutoxy]-4-(1-methylpyrazol-4-yl)benzamide
SMILESCC[C@@H](C)COc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1cnn(C)c1
InChIInChI=1S/C23H29N5O2/c1-4-15(2)13-30-22-9-16(5-7-19(22)17-11-25-27(3)12-17)23(29)26-20-10-18-6-8-21(20)28(18)14-24/h5,7,9,11-12,15,18,20-21H,4,6,8,10,13H2,1-3H3,(H,26,29)/t15-,18+,20-,21-/m1/s1
InChIKeyQUDRTENPNWICQE-NSGGIEJNSA-N
MW407.52 g/mol
LogP3.33
Rot. Bonds7

About N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2R)-2-methylbutoxy]-4-(1-methylpyrazol-4-yl)benzamide

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2R)-2-methylbutoxy]-4-(1-methylpyrazol-4-yl)benzamide (PubChem CID 151649192) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2R)-2-methylbutoxy]-4-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2R)-2-methylbutoxy]-4-(1-methylpyrazol-4-yl)benzamide
PubChem CID151649192
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2R)-2-methylbutoxy]-4-(1-methylpyrazol-4-yl)benzamide
SMILESCC[C@@H](C)COc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1cnn(C)c1
InChIInChI=1S/C23H29N5O2/c1-4-15(2)13-30-22-9-16(5-7-19(22)17-11-25-27(3)12-17)23(29)26-20-10-18-6-8-21(20)28(18)14-24/h5,7,9,11-12,15,18,20-21H,4,6,8,10,13H2,1-3H3,(H,26,29)/t15-,18+,20-,21-/m1/s1
InChIKeyQUDRTENPNWICQE-NSGGIEJNSA-N
XLogP3.33
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylbutoxy)-4-(1-methylpyrazol-4-yl)benzamide
CID 166027524
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
CID 162690629
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-ethylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide
CID 162690600
2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(1-methylpyrazol-4-yl)benzamide
CID 162690616
4-bromo-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylbenzamide;N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-4-(1-methylpyrazol-4-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 167562156
3-(4-chlorophenoxy)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]benzamide
CID 162690764
N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-phenoxyphenyl)-1H-pyrazole-5-carboxamide
CID 162481849
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide
CID 162690721
tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 175084829
3-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]benzamide
CID 134286708
phenyl 2-[[(2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoacetate
CID 166027513
3-[[5-chloro-4-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]-N-cyclopropyl-4-methylbenzamide
CID 117077419

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2R)-2-methylbutoxy]-4-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2R)-2-methylbutoxy]-4-(1-methylpyrazol-4-yl)benzamide (CID 151649192) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2R)-2-methylbutoxy]-4-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2R)-2-methylbutoxy]-4-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2R)-2-methylbutoxy]-4-(1-methylpyrazol-4-yl)benzamide is CC[C@@H](C)COc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1cnn(C)c1.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2R)-2-methylbutoxy]-4-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is QUDRTENPNWICQE-NSGGIEJNSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-4-15(2)13-30-22-9-16(5-7-19(22)17-11-25-27(3)12-17)23(29)26-20-10-18-6-8-21(20)28(18)14-24/h5,7,9,11-12,15,18,20-21H,4,6,8,10,13H2,1-3H3,(H,26,29)/t15-,18+,20-,21-/m1/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2R)-2-methylbutoxy]-4-(1-methylpyrazol-4-yl)benzamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2R)-2-methylbutoxy]-4-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 407.52 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[(2R)-2-methylbutoxy]-4-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 151649192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).