3-[[(4R)-2-formyl-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methylamino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethyl]propanamide

C51H63F3N10O7S — CID 167147716

IUPAC3-[[(4R)-2-formyl-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methylamino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethyl]propanamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)CC2(C=O)CNC(CC(=O)NCCOCCCCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)c2ccc(-c3scnc3C)cc2)C(C)C)on1
InChIInChI=1S/C51H63F3N10O7S/c1-32(2)46(42-25-33(3)61-71-42)48(68)63-28-39(66)27-50(63,30-65)29-56-41(37-7-9-38(10-8-37)47-34(4)57-31-72-47)26-45(67)55-19-24-69-22-5-6-23-70-40-13-11-35(12-14-40)36-17-20-62(21-18-36)44-16-15-43-58-59-49(51(52,53)54)64(43)60-44/h7-14,25,30-32,36,39,41,46,56,66H,5-6,15-24,26-29H2,1-4H3,(H,55,67)/t39-,41?,46-,50?/m1/s1
InChIKeyBLAQMQNOZKJRKQ-CGFKDWNUSA-N
MW1017.19 g/mol
LogP7.00
Rot. Bonds21

About 3-[[(4R)-2-formyl-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methylamino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethyl]propanamide

3-[[(4R)-2-formyl-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methylamino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethyl]propanamide (PubChem CID 167147716) has the molecular formula C51H63F3N10O7S and a molecular weight of 1017.19 g/mol. Its IUPAC name is 3-[[(4R)-2-formyl-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methylamino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-[[(4R)-2-formyl-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methylamino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethyl]propanamide
PubChem CID167147716
Molecular FormulaC51H63F3N10O7S
Molecular Weight1017.19 g/mol
Exact Mass1016.46
IUPAC Name3-[[(4R)-2-formyl-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methylamino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethyl]propanamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)CC2(C=O)CNC(CC(=O)NCCOCCCCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)c2ccc(-c3scnc3C)cc2)C(C)C)on1
InChIInChI=1S/C51H63F3N10O7S/c1-32(2)46(42-25-33(3)61-71-42)48(68)63-28-39(66)27-50(63,30-65)29-56-41(37-7-9-38(10-8-37)47-34(4)57-31-72-47)26-45(67)55-19-24-69-22-5-6-23-70-40-13-11-35(12-14-40)36-17-20-62(21-18-36)44-16-15-43-58-59-49(51(52,53)54)64(43)60-44/h7-14,25,30-32,36,39,41,46,56,66H,5-6,15-24,26-29H2,1-4H3,(H,55,67)/t39-,41?,46-,50?/m1/s1
InChIKeyBLAQMQNOZKJRKQ-CGFKDWNUSA-N
XLogP7.00
TPSA202.43 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.19
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-2-formyl-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methylamino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethyl]propanamide?
The IUPAC name of 3-[[(4R)-2-formyl-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methylamino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethyl]propanamide (CID 167147716) is 3-[[(4R)-2-formyl-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methylamino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethyl]propanamide.
What is the SMILES notation for 3-[[(4R)-2-formyl-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methylamino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethyl]propanamide?
The canonical SMILES for 3-[[(4R)-2-formyl-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methylamino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethyl]propanamide is Cc1cc([C@H](C(=O)N2C[C@H](O)CC2(C=O)CNC(CC(=O)NCCOCCCCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)c2ccc(-c3scnc3C)cc2)C(C)C)on1.
What is the InChIKey of 3-[[(4R)-2-formyl-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methylamino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethyl]propanamide?
The InChIKey is BLAQMQNOZKJRKQ-CGFKDWNUSA-N. The full InChI is InChI=1S/C51H63F3N10O7S/c1-32(2)46(42-25-33(3)61-71-42)48(68)63-28-39(66)27-50(63,30-65)29-56-41(37-7-9-38(10-8-37)47-34(4)57-31-72-47)26-45(67)55-19-24-69-22-5-6-23-70-40-13-11-35(12-14-40)36-17-20-62(21-18-36)44-16-15-43-58-59-49(51(52,53)54)64(43)60-44/h7-14,25,30-32,36,39,41,46,56,66H,5-6,15-24,26-29H2,1-4H3,(H,55,67)/t39-,41?,46-,50?/m1/s1.
What are the key properties of 3-[[(4R)-2-formyl-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methylamino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethyl]propanamide?
3-[[(4R)-2-formyl-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methylamino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethyl]propanamide has a molecular weight of 1017.19 g/mol, XLogP of 7.00, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-2-formyl-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidin-2-yl]methylamino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-N-[2-[4-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]butoxy]ethyl]propanamide is sourced from PubChem (CID 167147716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).