1-[4-[4-[[2-[5-[2-[2-[[1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]amino]-2-oxoethyl]-4-pyridinyl]-2-pyridinyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

C46H45F4N19O5 — CID 138574717

IUPAC1-[4-[4-[[2-[5-[2-[2-[[1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]amino]-2-oxoethyl]-4-pyridinyl]-2-pyridinyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(Cc1ccc(-c2ccnc(CC(=O)Nc3cn(CC(F)CCn4cc(C(=O)NCc5cccc(OC(F)(F)F)c5)nn4)nn3)c2)cn1)Nc1cn(CCCCn2cc(C(=O)NCc3ccccn3)nn2)nn1
InChIInChI=1S/C46H45F4N19O5/c47-33(12-17-68-27-39(59-63-68)44(72)54-22-30-6-5-8-37(18-30)74-46(48,49)50)25-69-29-41(61-65-69)57-43(71)21-36-19-31(11-14-52-36)32-9-10-34(53-23-32)20-42(70)56-40-28-67(64-60-40)16-4-3-15-66-26-38(58-62-66)45(73)55-24-35-7-1-2-13-51-35/h1-2,5-11,13-14,18-19,23,26-29,33H,3-4,12,15-17,20-22,24-25H2,(H,54,72)(H,55,73)(H,56,70)(H,57,71)
InChIKeyKPMOQZACNQMANL-UHFFFAOYSA-N
MW1019.99 g/mol
LogP3.93
Rot. Bonds24

About 1-[4-[4-[[2-[5-[2-[2-[[1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]amino]-2-oxoethyl]-4-pyridinyl]-2-pyridinyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

1-[4-[4-[[2-[5-[2-[2-[[1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]amino]-2-oxoethyl]-4-pyridinyl]-2-pyridinyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (PubChem CID 138574717) has the molecular formula C46H45F4N19O5 and a molecular weight of 1019.99 g/mol. Its IUPAC name is 1-[4-[4-[[2-[5-[2-[2-[[1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]amino]-2-oxoethyl]-4-pyridinyl]-2-pyridinyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[[2-[5-[2-[2-[[1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]amino]-2-oxoethyl]-4-pyridinyl]-2-pyridinyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
PubChem CID138574717
Molecular FormulaC46H45F4N19O5
Molecular Weight1019.99 g/mol
Exact Mass1019.38
IUPAC Name1-[4-[4-[[2-[5-[2-[2-[[1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]amino]-2-oxoethyl]-4-pyridinyl]-2-pyridinyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(Cc1ccc(-c2ccnc(CC(=O)Nc3cn(CC(F)CCn4cc(C(=O)NCc5cccc(OC(F)(F)F)c5)nn4)nn3)c2)cn1)Nc1cn(CCCCn2cc(C(=O)NCc3ccccn3)nn2)nn1
InChIInChI=1S/C46H45F4N19O5/c47-33(12-17-68-27-39(59-63-68)44(72)54-22-30-6-5-8-37(18-30)74-46(48,49)50)25-69-29-41(61-65-69)57-43(71)21-36-19-31(11-14-52-36)32-9-10-34(53-23-32)20-42(70)56-40-28-67(64-60-40)16-4-3-15-66-26-38(58-62-66)45(73)55-24-35-7-1-2-13-51-35/h1-2,5-11,13-14,18-19,23,26-29,33H,3-4,12,15-17,20-22,24-25H2,(H,54,72)(H,55,73)(H,56,70)(H,57,71)
InChIKeyKPMOQZACNQMANL-UHFFFAOYSA-N
XLogP3.93
TPSA287.14 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.99
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[[2-[5-[2-[2-[[1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]amino]-2-oxoethyl]-4-pyridinyl]-2-pyridinyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-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 1-[4-[4-[[2-[5-[2-[2-[[1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]amino]-2-oxoethyl]-4-pyridinyl]-2-pyridinyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[4-[4-[[2-[5-[2-[2-[[1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]amino]-2-oxoethyl]-4-pyridinyl]-2-pyridinyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (CID 138574717) is 1-[4-[4-[[2-[5-[2-[2-[[1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]amino]-2-oxoethyl]-4-pyridinyl]-2-pyridinyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[4-[[2-[5-[2-[2-[[1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]amino]-2-oxoethyl]-4-pyridinyl]-2-pyridinyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[4-[4-[[2-[5-[2-[2-[[1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]amino]-2-oxoethyl]-4-pyridinyl]-2-pyridinyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is O=C(Cc1ccc(-c2ccnc(CC(=O)Nc3cn(CC(F)CCn4cc(C(=O)NCc5cccc(OC(F)(F)F)c5)nn4)nn3)c2)cn1)Nc1cn(CCCCn2cc(C(=O)NCc3ccccn3)nn2)nn1.
What is the InChIKey of 1-[4-[4-[[2-[5-[2-[2-[[1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]amino]-2-oxoethyl]-4-pyridinyl]-2-pyridinyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is KPMOQZACNQMANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45F4N19O5/c47-33(12-17-68-27-39(59-63-68)44(72)54-22-30-6-5-8-37(18-30)74-46(48,49)50)25-69-29-41(61-65-69)57-43(71)21-36-19-31(11-14-52-36)32-9-10-34(53-23-32)20-42(70)56-40-28-67(64-60-40)16-4-3-15-66-26-38(58-62-66)45(73)55-24-35-7-1-2-13-51-35/h1-2,5-11,13-14,18-19,23,26-29,33H,3-4,12,15-17,20-22,24-25H2,(H,54,72)(H,55,73)(H,56,70)(H,57,71).
What are the key properties of 1-[4-[4-[[2-[5-[2-[2-[[1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]amino]-2-oxoethyl]-4-pyridinyl]-2-pyridinyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
1-[4-[4-[[2-[5-[2-[2-[[1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]amino]-2-oxoethyl]-4-pyridinyl]-2-pyridinyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 1019.99 g/mol, XLogP of 3.93, 24 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[2-[5-[2-[2-[[1-[2-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]amino]-2-oxoethyl]-4-pyridinyl]-2-pyridinyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 138574717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).