1-[(2R)-4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide

C42H44F4N16O5 — CID 138574670

IUPAC1-[(2R)-4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(C4CC4CNC(=O)c4cn(CC(F)CCc5ccc(NC(=O)Cc6cc(OC(F)F)ccn6)nn5)nn4)ccn3)nn2)nn1
InChIInChI=1S/C42H44F4N16O5/c1-47-40(65)34-22-61(59-55-34)20-26(43)2-4-28-6-8-36(57-53-28)51-38(63)17-30-14-24(10-12-48-30)33-15-25(33)19-50-41(66)35-23-62(60-56-35)21-27(44)3-5-29-7-9-37(58-54-29)52-39(64)18-31-16-32(11-13-49-31)67-42(45)46/h6-14,16,22-23,25-27,33,42H,2-5,15,17-21H2,1H3,(H,47,65)(H,50,66)(H,51,57,63)(H,52,58,64)/t25?,26-,27?,33?/m1/s1
InChIKeyXHXNLMNTURLEIU-OLUBQKJLSA-N
MW928.91 g/mol
LogP3.04
Rot. Bonds23

About 1-[(2R)-4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide

1-[(2R)-4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide (PubChem CID 138574670) has the molecular formula C42H44F4N16O5 and a molecular weight of 928.91 g/mol. Its IUPAC name is 1-[(2R)-4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
PubChem CID138574670
Molecular FormulaC42H44F4N16O5
Molecular Weight928.91 g/mol
Exact Mass928.36
IUPAC Name1-[(2R)-4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(C4CC4CNC(=O)c4cn(CC(F)CCc5ccc(NC(=O)Cc6cc(OC(F)F)ccn6)nn5)nn4)ccn3)nn2)nn1
InChIInChI=1S/C42H44F4N16O5/c1-47-40(65)34-22-61(59-55-34)20-26(43)2-4-28-6-8-36(57-53-28)51-38(63)17-30-14-24(10-12-48-30)33-15-25(33)19-50-41(66)35-23-62(60-56-35)21-27(44)3-5-29-7-9-37(58-54-29)52-39(64)18-31-16-32(11-13-49-31)67-42(45)46/h6-14,16,22-23,25-27,33,42H,2-5,15,17-21H2,1H3,(H,47,65)(H,50,66)(H,51,57,63)(H,52,58,64)/t25?,26-,27?,33?/m1/s1
InChIKeyXHXNLMNTURLEIU-OLUBQKJLSA-N
XLogP3.04
TPSA264.39 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.91
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 1-[(2R)-4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(2R)-4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide (CID 138574670) is 1-[(2R)-4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(2R)-4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(2R)-4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(C4CC4CNC(=O)c4cn(CC(F)CCc5ccc(NC(=O)Cc6cc(OC(F)F)ccn6)nn5)nn4)ccn3)nn2)nn1.
What is the InChIKey of 1-[(2R)-4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?
The InChIKey is XHXNLMNTURLEIU-OLUBQKJLSA-N. The full InChI is InChI=1S/C42H44F4N16O5/c1-47-40(65)34-22-61(59-55-34)20-26(43)2-4-28-6-8-36(57-53-28)51-38(63)17-30-14-24(10-12-48-30)33-15-25(33)19-50-41(66)35-23-62(60-56-35)21-27(44)3-5-29-7-9-37(58-54-29)52-39(64)18-31-16-32(11-13-49-31)67-42(45)46/h6-14,16,22-23,25-27,33,42H,2-5,15,17-21H2,1H3,(H,47,65)(H,50,66)(H,51,57,63)(H,52,58,64)/t25?,26-,27?,33?/m1/s1.
What are the key properties of 1-[(2R)-4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?
1-[(2R)-4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide has a molecular weight of 928.91 g/mol, XLogP of 3.04, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(difluoromethoxy)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 138574670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).