2-chloro-N-[(1R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)benzamide

C20H20ClN5O — CID 167339584

IUPAC2-chloro-N-[(1R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)benzamide
SMILESN#CN1[C@H]2CC[C@@H]1C(NC(=O)c1ccc(-n3cc4c(n3)CCC4)cc1Cl)C2
InChIInChI=1S/C20H20ClN5O/c21-16-8-14(26-10-12-2-1-3-17(12)24-26)4-6-15(16)20(27)23-18-9-13-5-7-19(18)25(13)11-22/h4,6,8,10,13,18-19H,1-3,5,7,9H2,(H,23,27)/t13-,18?,19+/m0/s1
InChIKeyIPVDLSRCRPTUNO-LPHKOSDUSA-N
MW381.87 g/mol
LogP2.83
Rot. Bonds3

About 2-chloro-N-[(1R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)benzamide

2-chloro-N-[(1R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)benzamide (PubChem CID 167339584) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is 2-chloro-N-[(1R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)benzamide
PubChem CID167339584
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name2-chloro-N-[(1R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)benzamide
SMILESN#CN1[C@H]2CC[C@@H]1C(NC(=O)c1ccc(-n3cc4c(n3)CCC4)cc1Cl)C2
InChIInChI=1S/C20H20ClN5O/c21-16-8-14(26-10-12-2-1-3-17(12)24-26)4-6-15(16)20(27)23-18-9-13-5-7-19(18)25(13)11-22/h4,6,8,10,13,18-19H,1-3,5,7,9H2,(H,23,27)/t13-,18?,19+/m0/s1
InChIKeyIPVDLSRCRPTUNO-LPHKOSDUSA-N
XLogP2.83
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(8-cyano-8-azabicyclo[3.2.1]octan-2-yl)-4-(4-methylpyrazol-1-yl)benzamide
CID 166027533
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3,5-dichlorophenyl)pyridine-2-carboxamide
CID 162690721
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-[6-(1-cyanocyclopropyl)-2-pyridinyl]-4,5,6,7-tetrahydroindazole-5-carboxamide
CID 167339622
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichloro-4-fluorophenyl)pyrrolidine-3-carboxamide
CID 162690895
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
2-chloro-N-cycloheptyl-4-(1,2,4-triazol-4-yl)benzamide
CID 6458239
2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide
CID 146382375
2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide
CID 167844904
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)pyrrolidine-3-carboxamide
CID 162690770
(1S,4R,5S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-(3,5-dichlorophenyl)-2-azabicyclo[3.1.0]hexane-4-carboxamide
CID 162690728
(1R,5R)-3-(3-chlorophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 162690985
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichlorophenyl)-3-methylpyrrolidine-3-carboxamide
CID 166027488

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)benzamide?
The IUPAC name of 2-chloro-N-[(1R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)benzamide (CID 167339584) is 2-chloro-N-[(1R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[(1R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-[(1R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)benzamide is N#CN1[C@H]2CC[C@@H]1C(NC(=O)c1ccc(-n3cc4c(n3)CCC4)cc1Cl)C2.
What is the InChIKey of 2-chloro-N-[(1R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)benzamide?
The InChIKey is IPVDLSRCRPTUNO-LPHKOSDUSA-N. The full InChI is InChI=1S/C20H20ClN5O/c21-16-8-14(26-10-12-2-1-3-17(12)24-26)4-6-15(16)20(27)23-18-9-13-5-7-19(18)25(13)11-22/h4,6,8,10,13,18-19H,1-3,5,7,9H2,(H,23,27)/t13-,18?,19+/m0/s1.
What are the key properties of 2-chloro-N-[(1R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)benzamide?
2-chloro-N-[(1R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)benzamide has a molecular weight of 381.87 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)benzamide is sourced from PubChem (CID 167339584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).