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

C22H26ClN5O2 — CID 162690616

IUPAC2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(1-methylpyrazol-4-yl)benzamide
SMILESCC(C)COc1c(-c2cnn(C)c2)ccc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)c1Cl
InChIInChI=1S/C22H26ClN5O2/c1-13(2)11-30-21-16(14-9-25-27(3)10-14)5-6-17(20(21)23)22(29)26-18-8-15-4-7-19(18)28(15)12-24/h5-6,9-10,13,15,18-19H,4,7-8,11H2,1-3H3,(H,26,29)/t15-,18+,19+/m0/s1
InChIKeyAVVCCJLQMPGGJN-KFKAGJAMSA-N
MW427.94 g/mol
LogP3.59
Rot. Bonds6

About 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

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 (PubChem CID 162690616) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(1-methylpyrazol-4-yl)benzamide
PubChem CID162690616
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC Name2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(1-methylpyrazol-4-yl)benzamide
SMILESCC(C)COc1c(-c2cnn(C)c2)ccc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)c1Cl
InChIInChI=1S/C22H26ClN5O2/c1-13(2)11-30-21-16(14-9-25-27(3)10-14)5-6-17(20(21)23)22(29)26-18-8-15-4-7-19(18)28(15)12-24/h5-6,9-10,13,15,18-19H,4,7-8,11H2,1-3H3,(H,26,29)/t15-,18+,19+/m0/s1
InChIKeyAVVCCJLQMPGGJN-KFKAGJAMSA-N
XLogP3.59
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 53.59
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-[(2R)-2-methylbutoxy]-4-(1-methylpyrazol-4-yl)benzamide
CID 151649192
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]-4-(1-ethylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide
CID 162690600
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
CID 162690629
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
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide
CID 162690721
5-bromo-3-chloro-N-[(1R,2R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-methylindole-2-carboxamide
CID 167589219
2-chloro-N-(8-cyano-8-azabicyclo[3.2.1]octan-2-yl)-4-(4-methylpyrazol-1-yl)benzamide
CID 166027533
N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluoro-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
CID 122590891
1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(2-methylpropoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123614252
2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide
CID 167844904
2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide
CID 146382375

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)COc1c(-c2cnn(C)c2)ccc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)c1Cl.
What is the InChIKey of 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?
The InChIKey is AVVCCJLQMPGGJN-KFKAGJAMSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-13(2)11-30-21-16(14-9-25-27(3)10-14)5-6-17(20(21)23)22(29)26-18-8-15-4-7-19(18)28(15)12-24/h5-6,9-10,13,15,18-19H,4,7-8,11H2,1-3H3,(H,26,29)/t15-,18+,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 427.94 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162690616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).