methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(4-cyanopent-4-enyl)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate

C35H32Cl2FN5O3 — CID 155455956

IUPACmethyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(4-cyanopent-4-enyl)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate
SMILESC=C(C#N)CCCN1[C@H]2CCn3c(nc4cc(C(=O)OC)ccc43)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]1(C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C35H32Cl2FN5O3/c1-20(19-39)7-6-15-43-28-14-16-42-27-13-12-21(33(44)46-3)17-26(27)41-32(42)29(28)30(24-10-5-11-25(37)31(24)38)35(43,2)34(45)40-23-9-4-8-22(36)18-23/h4-5,8-13,17-18,28-30H,1,6-7,14-16H2,2-3H3,(H,40,45)/t28-,29+,30-,35+/m0/s1
InChIKeyDEEGLAZGTRVPSE-VLWKUZPGSA-N
MW660.58 g/mol
LogP7.48
Rot. Bonds8

About methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(4-cyanopent-4-enyl)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate

methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(4-cyanopent-4-enyl)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate (PubChem CID 155455956) has the molecular formula C35H32Cl2FN5O3 and a molecular weight of 660.58 g/mol. Its IUPAC name is methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(4-cyanopent-4-enyl)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(4-cyanopent-4-enyl)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate
PubChem CID155455956
Molecular FormulaC35H32Cl2FN5O3
Molecular Weight660.58 g/mol
Exact Mass659.19
IUPAC Namemethyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(4-cyanopent-4-enyl)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate
SMILESC=C(C#N)CCCN1[C@H]2CCn3c(nc4cc(C(=O)OC)ccc43)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]1(C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C35H32Cl2FN5O3/c1-20(19-39)7-6-15-43-28-14-16-42-27-13-12-21(33(44)46-3)17-26(27)41-32(42)29(28)30(24-10-5-11-25(37)31(24)38)35(43,2)34(45)40-23-9-4-8-22(36)18-23/h4-5,8-13,17-18,28-30H,1,6-7,14-16H2,2-3H3,(H,40,45)/t28-,29+,30-,35+/m0/s1
InChIKeyDEEGLAZGTRVPSE-VLWKUZPGSA-N
XLogP7.48
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.58
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(4-cyanopent-4-enyl)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-N-hydroxy-13-N,4-dimethyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4,13-dicarboxamide
CID 129271316
(2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-(cyclopropylmethyl)-13-(dimethylamino)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-4-carboxamide
CID 129271400
methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(3-methylbut-2-enyl)-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate
CID 154999339
(10S,11R,12R,14R)-11-(3-chloro-2-fluorophenyl)-12-[(3-chlorophenyl)carbamoyl]-13-(cyclopropylmethyl)-12-methyl-1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-4-carboxylic acid
CID 129271331
(2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-[4-[hydroxy(methyl)carbamoyl]phenyl]-2-methyl-4-oxo-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 146426381
methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-formyl-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylate
CID 129264192
(3R,4R,5R,7R)-4-(3-chloro-2-fluorophenyl)-5-[(3-chlorophenyl)carbamoyl]-5-methyl-6-(3-methylbutyl)-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene-14-carboxylic acid
CID 138708192
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-N-(2-hydroxyethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxamide
CID 129028478
N-[(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(1-cyclopropylethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-yl]acetamide
CID 155759697
methane;methyl (10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-4-carboxylate
CID 159782774
(2S,3S,4R,6R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-12-cyano-5-(cyclopropylmethyl)-13-methoxy-4-methyl-8-oxa-1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4-carboxamide
CID 130381068
1-[(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-yl]cyclopropane-1-carboxylic acid
CID 129028611

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(4-cyanopent-4-enyl)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate?
The IUPAC name of methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(4-cyanopent-4-enyl)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate (CID 155455956) is methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(4-cyanopent-4-enyl)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(4-cyanopent-4-enyl)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate?
The canonical SMILES for methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(4-cyanopent-4-enyl)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate is C=C(C#N)CCCN1[C@H]2CCn3c(nc4cc(C(=O)OC)ccc43)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]1(C)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(4-cyanopent-4-enyl)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate?
The InChIKey is DEEGLAZGTRVPSE-VLWKUZPGSA-N. The full InChI is InChI=1S/C35H32Cl2FN5O3/c1-20(19-39)7-6-15-43-28-14-16-42-27-13-12-21(33(44)46-3)17-26(27)41-32(42)29(28)30(24-10-5-11-25(37)31(24)38)35(43,2)34(45)40-23-9-4-8-22(36)18-23/h4-5,8-13,17-18,28-30H,1,6-7,14-16H2,2-3H3,(H,40,45)/t28-,29+,30-,35+/m0/s1.
What are the key properties of methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(4-cyanopent-4-enyl)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate?
methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(4-cyanopent-4-enyl)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate has a molecular weight of 660.58 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(4-cyanopent-4-enyl)-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate is sourced from PubChem (CID 155455956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).