(1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide

C22H20ClFN4O — CID 90430628

IUPAC(1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(Cl)nc2)cc1F)NC(=O)[C@H]1N[C@H]2C[C@@H]1[C@@H]1C[C@@H]12
InChIInChI=1S/C22H20ClFN4O/c23-20-4-3-13(10-26-20)11-1-2-12(18(24)6-11)5-14(9-25)27-22(29)21-17-8-19(28-21)16-7-15(16)17/h1-4,6,10,14-17,19,21,28H,5,7-8H2,(H,27,29)/t14-,15+,16-,17+,19-,21-/m0/s1
InChIKeyZGRYOFAIQXJOSA-TXQSJXHQSA-N
MW410.88 g/mol
LogP3.09
Rot. Bonds5

About (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide

(1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide (PubChem CID 90430628) has the molecular formula C22H20ClFN4O and a molecular weight of 410.88 g/mol. Its IUPAC name is (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
PubChem CID90430628
Molecular FormulaC22H20ClFN4O
Molecular Weight410.88 g/mol
Exact Mass410.13
IUPAC Name(1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc(Cl)nc2)cc1F)NC(=O)[C@H]1N[C@H]2C[C@@H]1[C@@H]1C[C@@H]12
InChIInChI=1S/C22H20ClFN4O/c23-20-4-3-13(10-26-20)11-1-2-12(18(24)6-11)5-14(9-25)27-22(29)21-17-8-19(28-21)16-7-15(16)17/h1-4,6,10,14-17,19,21,28H,5,7-8H2,(H,27,29)/t14-,15+,16-,17+,19-,21-/m0/s1
InChIKeyZGRYOFAIQXJOSA-TXQSJXHQSA-N
XLogP3.09
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The IUPAC name of (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide (CID 90430628) is (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide.
What is the SMILES notation for (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The canonical SMILES for (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide is N#C[C@H](Cc1ccc(-c2ccc(Cl)nc2)cc1F)NC(=O)[C@H]1N[C@H]2C[C@@H]1[C@@H]1C[C@@H]12.
What is the InChIKey of (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The InChIKey is ZGRYOFAIQXJOSA-TXQSJXHQSA-N. The full InChI is InChI=1S/C22H20ClFN4O/c23-20-4-3-13(10-26-20)11-1-2-12(18(24)6-11)5-14(9-25)27-22(29)21-17-8-19(28-21)16-7-15(16)17/h1-4,6,10,14-17,19,21,28H,5,7-8H2,(H,27,29)/t14-,15+,16-,17+,19-,21-/m0/s1.
What are the key properties of (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
(1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide has a molecular weight of 410.88 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide is sourced from PubChem (CID 90430628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).