1-[2-fluoro-4-[6-[[2-[6-[2-[[[1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

C44H44F8N16O5 — CID 138574695

IUPAC1-[2-fluoro-4-[6-[[2-[6-[2-[[[1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(C(F)(F)F)cc(C4CC4CNC(=O)c4cn(CC(F)CCc5ccc(NC(=O)Cc6cc(OCC(F)(F)F)ccn6)nn5)nn4)n3)nn2)nn1
InChIInChI=1S/C44H44F8N16O5/c1-53-41(71)35-21-67(65-61-35)19-26(45)2-4-29-7-9-38(64-60-29)58-40(70)17-31-13-25(44(50,51)52)14-34(56-31)33-12-24(33)18-55-42(72)36-22-68(66-62-36)20-27(46)3-5-28-6-8-37(63-59-28)57-39(69)16-30-15-32(10-11-54-30)73-23-43(47,48)49/h6-11,13-15,21-22,24,26-27,33H,2-5,12,16-20,23H2,1H3,(H,53,71)(H,55,72)(H,57,63,69)(H,58,64,70)
InChIKeyQRDBDGCDDRMALP-UHFFFAOYSA-N
MW1028.93 g/mol
LogP4.40
Rot. Bonds23

About 1-[2-fluoro-4-[6-[[2-[6-[2-[[[1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide

1-[2-fluoro-4-[6-[[2-[6-[2-[[[1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (PubChem CID 138574695) has the molecular formula C44H44F8N16O5 and a molecular weight of 1028.93 g/mol. Its IUPAC name is 1-[2-fluoro-4-[6-[[2-[6-[2-[[[1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-[6-[[2-[6-[2-[[[1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
PubChem CID138574695
Molecular FormulaC44H44F8N16O5
Molecular Weight1028.93 g/mol
Exact Mass1028.36
IUPAC Name1-[2-fluoro-4-[6-[[2-[6-[2-[[[1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(C(F)(F)F)cc(C4CC4CNC(=O)c4cn(CC(F)CCc5ccc(NC(=O)Cc6cc(OCC(F)(F)F)ccn6)nn5)nn4)n3)nn2)nn1
InChIInChI=1S/C44H44F8N16O5/c1-53-41(71)35-21-67(65-61-35)19-26(45)2-4-29-7-9-38(64-60-29)58-40(70)17-31-13-25(44(50,51)52)14-34(56-31)33-12-24(33)18-55-42(72)36-22-68(66-62-36)20-27(46)3-5-28-6-8-37(63-59-28)57-39(69)16-30-15-32(10-11-54-30)73-23-43(47,48)49/h6-11,13-15,21-22,24,26-27,33H,2-5,12,16-20,23H2,1H3,(H,53,71)(H,55,72)(H,57,63,69)(H,58,64,70)
InChIKeyQRDBDGCDDRMALP-UHFFFAOYSA-N
XLogP4.40
TPSA264.39 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.93
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 1-[2-fluoro-4-[6-[[2-[6-[2-[[[1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[6-[[2-[6-[2-[[[1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-fluoro-4-[6-[[2-[6-[2-[[[1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide (CID 138574695) is 1-[2-fluoro-4-[6-[[2-[6-[2-[[[1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-[6-[[2-[6-[2-[[[1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-[6-[[2-[6-[2-[[[1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(C(F)(F)F)cc(C4CC4CNC(=O)c4cn(CC(F)CCc5ccc(NC(=O)Cc6cc(OCC(F)(F)F)ccn6)nn5)nn4)n3)nn2)nn1.
What is the InChIKey of 1-[2-fluoro-4-[6-[[2-[6-[2-[[[1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is QRDBDGCDDRMALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F8N16O5/c1-53-41(71)35-21-67(65-61-35)19-26(45)2-4-29-7-9-38(64-60-29)58-40(70)17-31-13-25(44(50,51)52)14-34(56-31)33-12-24(33)18-55-42(72)36-22-68(66-62-36)20-27(46)3-5-28-6-8-37(63-59-28)57-39(69)16-30-15-32(10-11-54-30)73-23-43(47,48)49/h6-11,13-15,21-22,24,26-27,33H,2-5,12,16-20,23H2,1H3,(H,53,71)(H,55,72)(H,57,63,69)(H,58,64,70).
What are the key properties of 1-[2-fluoro-4-[6-[[2-[6-[2-[[[1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide?
1-[2-fluoro-4-[6-[[2-[6-[2-[[[1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 1028.93 g/mol, XLogP of 4.40, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[6-[[2-[6-[2-[[[1-[2-fluoro-4-[6-[[2-[4-(2,2,2-trifluoroethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 138574695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).