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

C22H27N5O2 — CID 162690983

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(1-methylpyrazol-3-yl)benzamide
SMILESCC(C)COc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1ccn(C)n1
InChIInChI=1S/C22H27N5O2/c1-14(2)12-29-21-10-15(4-6-17(21)18-8-9-26(3)25-18)22(28)24-19-11-16-5-7-20(19)27(16)13-23/h4,6,8-10,14,16,19-20H,5,7,11-12H2,1-3H3,(H,24,28)/t16-,19+,20+/m0/s1
InChIKeyICQBGIPSMDUUAL-PWIZWCRZSA-N
MW393.49 g/mol
LogP2.94
Rot. Bonds6

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

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(1-methylpyrazol-3-yl)benzamide (PubChem CID 162690983) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(1-methylpyrazol-3-yl)benzamide
PubChem CID162690983
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(1-methylpyrazol-3-yl)benzamide
SMILESCC(C)COc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1ccn(C)n1
InChIInChI=1S/C22H27N5O2/c1-14(2)12-29-21-10-15(4-6-17(21)18-8-9-26(3)25-18)22(28)24-19-11-16-5-7-20(19)27(16)13-23/h4,6,8-10,14,16,19-20H,5,7,11-12H2,1-3H3,(H,24,28)/t16-,19+,20+/m0/s1
InChIKeyICQBGIPSMDUUAL-PWIZWCRZSA-N
XLogP2.94
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(1-methylpyrazol-3-yl)benzamide (CID 162690983) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(1-methylpyrazol-3-yl)benzamide is CC(C)COc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1ccn(C)n1.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is ICQBGIPSMDUUAL-PWIZWCRZSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-14(2)12-29-21-10-15(4-6-17(21)18-8-9-26(3)25-18)22(28)24-19-11-16-5-7-20(19)27(16)13-23/h4,6,8-10,14,16,19-20H,5,7,11-12H2,1-3H3,(H,24,28)/t16-,19+,20+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(1-methylpyrazol-3-yl)benzamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 393.49 g/mol, XLogP of 2.94, 6 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-(2-methylpropoxy)-4-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 162690983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).