N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide

C29H33F3N8O5S — CID 155056000

IUPACN-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide
SMILESCOc1ccc(C(F)(F)C(=O)NC(C)(C)C(=O)Nc2ccc(C[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)cn1
InChIInChI=1S/C29H33F3N8O5S/c1-28(2,37-27(44)29(31,32)18-6-8-23(45-4)33-15-18)26(43)36-20-7-5-17(13-19(20)30)14-21(35-24(41)22-16-34-38-46-22)25(42)40-11-9-39(3)10-12-40/h5-8,13,15-16,21H,9-12,14H2,1-4H3,(H,35,41)(H,36,43)(H,37,44)/t21-/m1/s1
InChIKeyYCEYMDVUBZJTBB-OAQYLSRUSA-N
MW662.70 g/mol
LogP1.82
Rot. Bonds11

About N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide

N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide (PubChem CID 155056000) has the molecular formula C29H33F3N8O5S and a molecular weight of 662.70 g/mol. Its IUPAC name is N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide
PubChem CID155056000
Molecular FormulaC29H33F3N8O5S
Molecular Weight662.70 g/mol
Exact Mass662.22
IUPAC NameN-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide
SMILESCOc1ccc(C(F)(F)C(=O)NC(C)(C)C(=O)Nc2ccc(C[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)cn1
InChIInChI=1S/C29H33F3N8O5S/c1-28(2,37-27(44)29(31,32)18-6-8-23(45-4)33-15-18)26(43)36-20-7-5-17(13-19(20)30)14-21(35-24(41)22-16-34-38-46-22)25(42)40-11-9-39(3)10-12-40/h5-8,13,15-16,21H,9-12,14H2,1-4H3,(H,35,41)(H,36,43)(H,37,44)/t21-/m1/s1
InChIKeyYCEYMDVUBZJTBB-OAQYLSRUSA-N
XLogP1.82
TPSA158.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.70
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-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 N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide?
The IUPAC name of N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide (CID 155056000) is N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide is COc1ccc(C(F)(F)C(=O)NC(C)(C)C(=O)Nc2ccc(C[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)cn1.
What is the InChIKey of N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide?
The InChIKey is YCEYMDVUBZJTBB-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33F3N8O5S/c1-28(2,37-27(44)29(31,32)18-6-8-23(45-4)33-15-18)26(43)36-20-7-5-17(13-19(20)30)14-21(35-24(41)22-16-34-38-46-22)25(42)40-11-9-39(3)10-12-40/h5-8,13,15-16,21H,9-12,14H2,1-4H3,(H,35,41)(H,36,43)(H,37,44)/t21-/m1/s1.
What are the key properties of N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide?
N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide has a molecular weight of 662.70 g/mol, XLogP of 1.82, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[4-[[2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-methylpropanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 155056000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).