N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-4-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)amino]-4-pyridinyl]benzamide

C25H24FN5O — CID 170053467

IUPACN-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-4-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)amino]-4-pyridinyl]benzamide
SMILESN#CN1CC2CC[C@]2(NC(=O)c2ccc(-c3ccncc3NC3=CC=C(F)CC3)cc2)C1
InChIInChI=1S/C25H24FN5O/c26-20-5-7-21(8-6-20)29-23-13-28-12-10-22(23)17-1-3-18(4-2-17)24(32)30-25-11-9-19(25)14-31(15-25)16-27/h1-5,7,10,12-13,19,29H,6,8-9,11,14-15H2,(H,30,32)/t19?,25-/m0/s1
InChIKeyUWBRWFDHDWSLKL-BIAFCPFJSA-N
MW429.50 g/mol
LogP4.37
Rot. Bonds5

About N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-4-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)amino]-4-pyridinyl]benzamide

N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-4-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)amino]-4-pyridinyl]benzamide (PubChem CID 170053467) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-4-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)amino]-4-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-4-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)amino]-4-pyridinyl]benzamide
PubChem CID170053467
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC NameN-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-4-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)amino]-4-pyridinyl]benzamide
SMILESN#CN1CC2CC[C@]2(NC(=O)c2ccc(-c3ccncc3NC3=CC=C(F)CC3)cc2)C1
InChIInChI=1S/C25H24FN5O/c26-20-5-7-21(8-6-20)29-23-13-28-12-10-22(23)17-1-3-18(4-2-17)24(32)30-25-11-9-19(25)14-31(15-25)16-27/h1-5,7,10,12-13,19,29H,6,8-9,11,14-15H2,(H,30,32)/t19?,25-/m0/s1
InChIKeyUWBRWFDHDWSLKL-BIAFCPFJSA-N
XLogP4.37
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-anilino-4-pyridinyl)-N-[(1R)-3-cyano-3-azabicyclo[3.1.0]hexan-1-yl]-1,3-thiazole-2-carboxamide
CID 162481840
N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-5-[2-(4-fluorophenyl)sulfanylphenyl]-1,3-thiazole-2-carboxamide
CID 162481813
N-[(3R)-1-cyano-3,4-dimethylpyrrolidin-3-yl]-4-(4-phenoxy-3-pyridinyl)benzamide
CID 167261398
(1R)-1-[[[4-[2-(4-fluorophenyl)sulfanylphenyl]phenyl]-hydroxymethyl]amino]-3-azabicyclo[3.2.0]heptane-3-carbonitrile
CID 170052468
N-(3-cyano-3-azabicyclo[3.2.0]heptan-1-yl)-3-[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]-1H-pyrazole-5-carboxamide
CID 166843473
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide
CID 58866428
N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-4-(3-methoxy-4-pyridinyl)benzamide
CID 163314602
4-(3-methoxy-4-pyridinyl)-N-(2-oxopiperidin-3-yl)benzamide
CID 163309986
2-(4-cyanoanilino)-N-[4-(4-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide
CID 134556469
N-[4-(4-fluorophenyl)-3-pyridinyl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 154789112
4-(3-fluoro-4-pyridinyl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 126425082
N-[(7R)-2-cyano-2-azabicyclo[2.2.1]heptan-7-yl]-3-[4-(4-fluoroanilino)-3-pyridinyl]-1H-pyrazole-5-carboxamide
CID 162481794

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-4-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)amino]-4-pyridinyl]benzamide?
The IUPAC name of N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-4-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)amino]-4-pyridinyl]benzamide (CID 170053467) is N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-4-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)amino]-4-pyridinyl]benzamide.
What is the SMILES notation for N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-4-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)amino]-4-pyridinyl]benzamide?
The canonical SMILES for N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-4-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)amino]-4-pyridinyl]benzamide is N#CN1CC2CC[C@]2(NC(=O)c2ccc(-c3ccncc3NC3=CC=C(F)CC3)cc2)C1.
What is the InChIKey of N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-4-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)amino]-4-pyridinyl]benzamide?
The InChIKey is UWBRWFDHDWSLKL-BIAFCPFJSA-N. The full InChI is InChI=1S/C25H24FN5O/c26-20-5-7-21(8-6-20)29-23-13-28-12-10-22(23)17-1-3-18(4-2-17)24(32)30-25-11-9-19(25)14-31(15-25)16-27/h1-5,7,10,12-13,19,29H,6,8-9,11,14-15H2,(H,30,32)/t19?,25-/m0/s1.
What are the key properties of N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-4-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)amino]-4-pyridinyl]benzamide?
N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-4-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)amino]-4-pyridinyl]benzamide has a molecular weight of 429.50 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-cyano-3-azabicyclo[3.2.0]heptan-1-yl]-4-[3-[(4-fluorocyclohexa-1,3-dien-1-yl)amino]-4-pyridinyl]benzamide is sourced from PubChem (CID 170053467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).