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

C24H29N5O2 — CID 150200262

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-cyclopropylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide
SMILESCC(C)COc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1cnn(C2CC2)c1
InChIInChI=1S/C24H29N5O2/c1-15(2)13-31-23-9-16(3-7-20(23)17-11-26-29(12-17)18-4-5-18)24(30)27-21-10-19-6-8-22(21)28(19)14-25/h3,7,9,11-12,15,18-19,21-22H,4-6,8,10,13H2,1-2H3,(H,27,30)/t19-,21+,22+/m0/s1
InChIKeyFPHYIJFIIPZNJX-KSEOMHKRSA-N
MW419.53 g/mol
LogP3.74
Rot. Bonds7

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

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-cyclopropylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide (PubChem CID 150200262) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-cyclopropylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-cyclopropylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide
PubChem CID150200262
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-cyclopropylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide
SMILESCC(C)COc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1cnn(C2CC2)c1
InChIInChI=1S/C24H29N5O2/c1-15(2)13-31-23-9-16(3-7-20(23)17-11-26-29(12-17)18-4-5-18)24(30)27-21-10-19-6-8-22(21)28(19)14-25/h3,7,9,11-12,15,18-19,21-22H,4-6,8,10,13H2,1-2H3,(H,27,30)/t19-,21+,22+/m0/s1
InChIKeyFPHYIJFIIPZNJX-KSEOMHKRSA-N
XLogP3.74
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-cyclopropylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-cyclopropylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-cyclopropylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide (CID 150200262) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-cyclopropylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-cyclopropylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-cyclopropylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide is CC(C)COc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1cnn(C2CC2)c1.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-cyclopropylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide?
The InChIKey is FPHYIJFIIPZNJX-KSEOMHKRSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-15(2)13-31-23-9-16(3-7-20(23)17-11-26-29(12-17)18-4-5-18)24(30)27-21-10-19-6-8-22(21)28(19)14-25/h3,7,9,11-12,15,18-19,21-22H,4-6,8,10,13H2,1-2H3,(H,27,30)/t19-,21+,22+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-cyclopropylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(1-cyclopropylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide has a molecular weight of 419.53 g/mol, XLogP of 3.74, 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]-4-(1-cyclopropylpyrazol-4-yl)-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 150200262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).