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

C22H25N5O2 — CID 162690838

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(cyclopropylmethoxy)-4-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(-c2ccc(C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)cc2OCC2CC2)cn1
InChIInChI=1S/C22H25N5O2/c1-26-11-16(10-24-26)18-6-4-15(8-21(18)29-12-14-2-3-14)22(28)25-19-9-17-5-7-20(19)27(17)13-23/h4,6,8,10-11,14,17,19-20H,2-3,5,7,9,12H2,1H3,(H,25,28)/t17-,19+,20+/m0/s1
InChIKeyZELBXMPCPDCDHY-DFQSSKMNSA-N
MW391.48 g/mol
LogP2.69
Rot. Bonds6

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

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(cyclopropylmethoxy)-4-(1-methylpyrazol-4-yl)benzamide (PubChem CID 162690838) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(cyclopropylmethoxy)-4-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(cyclopropylmethoxy)-4-(1-methylpyrazol-4-yl)benzamide
PubChem CID162690838
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(cyclopropylmethoxy)-4-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(-c2ccc(C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)cc2OCC2CC2)cn1
InChIInChI=1S/C22H25N5O2/c1-26-11-16(10-24-26)18-6-4-15(8-21(18)29-12-14-2-3-14)22(28)25-19-9-17-5-7-20(19)27(17)13-23/h4,6,8,10-11,14,17,19-20H,2-3,5,7,9,12H2,1H3,(H,25,28)/t17-,19+,20+/m0/s1
InChIKeyZELBXMPCPDCDHY-DFQSSKMNSA-N
XLogP2.69
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.69
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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-4-(1-methylpyrazol-4-yl)benzamide (CID 162690838) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-4-(1-methylpyrazol-4-yl)benzamide is Cn1cc(-c2ccc(C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)cc2OCC2CC2)cn1.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(cyclopropylmethoxy)-4-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is ZELBXMPCPDCDHY-DFQSSKMNSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-26-11-16(10-24-26)18-6-4-15(8-21(18)29-12-14-2-3-14)22(28)25-19-9-17-5-7-20(19)27(17)13-23/h4,6,8,10-11,14,17,19-20H,2-3,5,7,9,12H2,1H3,(H,25,28)/t17-,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-(cyclopropylmethoxy)-4-(1-methylpyrazol-4-yl)benzamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(cyclopropylmethoxy)-4-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 391.48 g/mol, XLogP of 2.69, 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-(cyclopropylmethoxy)-4-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 162690838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).