(2R,4R)-N-(3-chloro-2-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide

C23H20ClFN6O3 — CID 134605067

IUPAC(2R,4R)-N-(3-chloro-2-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1cccc(Cl)c1F)[C@@H]1C[C@@H]1C2
InChIInChI=1S/C23H20ClFN6O3/c1-10-17(20(32)22(34)28-23(5-6-23)16-9-26-30-29-16)15-8-11-7-14(11)31(15)19(10)21(33)27-13-4-2-3-12(24)18(13)25/h2-4,9,11,14H,5-8H2,1H3,(H,27,33)(H,28,34)(H,26,29,30)/t11-,14-/m1/s1
InChIKeyGOHSTNPBJWOVGT-BXUZGUMPSA-N
MW482.90 g/mol
LogP3.06
Rot. Bonds6

About (2R,4R)-N-(3-chloro-2-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide

(2R,4R)-N-(3-chloro-2-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (PubChem CID 134605067) has the molecular formula C23H20ClFN6O3 and a molecular weight of 482.90 g/mol. Its IUPAC name is (2R,4R)-N-(3-chloro-2-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-(3-chloro-2-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
PubChem CID134605067
Molecular FormulaC23H20ClFN6O3
Molecular Weight482.90 g/mol
Exact Mass482.13
IUPAC Name(2R,4R)-N-(3-chloro-2-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1cccc(Cl)c1F)[C@@H]1C[C@@H]1C2
InChIInChI=1S/C23H20ClFN6O3/c1-10-17(20(32)22(34)28-23(5-6-23)16-9-26-30-29-16)15-8-11-7-14(11)31(15)19(10)21(33)27-13-4-2-3-12(24)18(13)25/h2-4,9,11,14H,5-8H2,1H3,(H,27,33)(H,28,34)(H,26,29,30)/t11-,14-/m1/s1
InChIKeyGOHSTNPBJWOVGT-BXUZGUMPSA-N
XLogP3.06
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.90
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2R,4R)-N-(3-chloro-2-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-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 (2R,4R)-N-(3-chloro-2-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The IUPAC name of (2R,4R)-N-(3-chloro-2-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (CID 134605067) is (2R,4R)-N-(3-chloro-2-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide.
What is the SMILES notation for (2R,4R)-N-(3-chloro-2-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The canonical SMILES for (2R,4R)-N-(3-chloro-2-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide is Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1cccc(Cl)c1F)[C@@H]1C[C@@H]1C2.
What is the InChIKey of (2R,4R)-N-(3-chloro-2-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The InChIKey is GOHSTNPBJWOVGT-BXUZGUMPSA-N. The full InChI is InChI=1S/C23H20ClFN6O3/c1-10-17(20(32)22(34)28-23(5-6-23)16-9-26-30-29-16)15-8-11-7-14(11)31(15)19(10)21(33)27-13-4-2-3-12(24)18(13)25/h2-4,9,11,14H,5-8H2,1H3,(H,27,33)(H,28,34)(H,26,29,30)/t11-,14-/m1/s1.
What are the key properties of (2R,4R)-N-(3-chloro-2-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
(2R,4R)-N-(3-chloro-2-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide has a molecular weight of 482.90 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-(3-chloro-2-fluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide is sourced from PubChem (CID 134605067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).