5-(6-fluoro-3-pyridinyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

C38H41FN6O3S — CID 25174390

IUPAC5-(6-fluoro-3-pyridinyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
SMILESCc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)c3cncc(C(C)C)c3)cc(-c3ccc(F)nc3)c2)n1
InChIInChI=1S/C38H41FN6O3S/c1-24(2)31-17-32(20-40-18-31)44(4)21-34(46)33(13-26-9-7-6-8-10-26)43-37(47)29-14-28(27-11-12-35(39)41-19-27)15-30(16-29)38(48)45(5)22-36-42-25(3)23-49-36/h6-12,14-20,23-24,33-34,46H,13,21-22H2,1-5H3,(H,43,47)/t33-,34+/m0/s1
InChIKeyOYFDJUXAJHEMSH-SZAHLOSFSA-N
MW680.85 g/mol
LogP6.28
Rot. Bonds13

About 5-(6-fluoro-3-pyridinyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

5-(6-fluoro-3-pyridinyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 25174390) has the molecular formula C38H41FN6O3S and a molecular weight of 680.85 g/mol. Its IUPAC name is 5-(6-fluoro-3-pyridinyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-(6-fluoro-3-pyridinyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
PubChem CID25174390
Molecular FormulaC38H41FN6O3S
Molecular Weight680.85 g/mol
Exact Mass680.29
IUPAC Name5-(6-fluoro-3-pyridinyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
SMILESCc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)c3cncc(C(C)C)c3)cc(-c3ccc(F)nc3)c2)n1
InChIInChI=1S/C38H41FN6O3S/c1-24(2)31-17-32(20-40-18-31)44(4)21-34(46)33(13-26-9-7-6-8-10-26)43-37(47)29-14-28(27-11-12-35(39)41-19-27)15-30(16-29)38(48)45(5)22-36-42-25(3)23-49-36/h6-12,14-20,23-24,33-34,46H,13,21-22H2,1-5H3,(H,43,47)/t33-,34+/m0/s1
InChIKeyOYFDJUXAJHEMSH-SZAHLOSFSA-N
XLogP6.28
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(6-fluoro-3-pyridinyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide 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 5-(6-fluoro-3-pyridinyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-(6-fluoro-3-pyridinyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 25174390) is 5-(6-fluoro-3-pyridinyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-(6-fluoro-3-pyridinyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-(6-fluoro-3-pyridinyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is Cc1csc(CN(C)C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)c3cncc(C(C)C)c3)cc(-c3ccc(F)nc3)c2)n1.
What is the InChIKey of 5-(6-fluoro-3-pyridinyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
The InChIKey is OYFDJUXAJHEMSH-SZAHLOSFSA-N. The full InChI is InChI=1S/C38H41FN6O3S/c1-24(2)31-17-32(20-40-18-31)44(4)21-34(46)33(13-26-9-7-6-8-10-26)43-37(47)29-14-28(27-11-12-35(39)41-19-27)15-30(16-29)38(48)45(5)22-36-42-25(3)23-49-36/h6-12,14-20,23-24,33-34,46H,13,21-22H2,1-5H3,(H,43,47)/t33-,34+/m0/s1.
What are the key properties of 5-(6-fluoro-3-pyridinyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
5-(6-fluoro-3-pyridinyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 680.85 g/mol, XLogP of 6.28, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-3-pyridinyl)-1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 25174390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).