N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-3-yl]phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine

C48H50F3N13O2S — CID 170110438

IUPACN-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-3-yl]phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine
SMILESCNCc1ccc(Cc2nnc(N[C@H](C)c3cc(N)cc(C(F)(F)F)n3)c3cc(N4CC5CC(C4)O5)cnc23)cc1-c1csc([C@@H](C)Nc2nnc(C)c3ncc(N4CC5CC(C4)O5)cc23)c1
InChIInChI=1S/C48H50F3N13O2S/c1-24(40-10-30(52)11-43(58-40)48(49,50)51)56-47-39-13-32(64-21-35-15-36(22-64)66-35)18-55-45(39)41(60-62-47)8-27-5-6-28(16-53-4)37(7-27)29-9-42(67-23-29)25(2)57-46-38-12-31(17-54-44(38)26(3)59-61-46)63-19-33-14-34(20-63)65-33/h5-7,9-13,17-18,23-25,33-36,53H,8,14-16,19-22H2,1-4H3,(H2,52,58)(H,56,62)(H,57,61)/t24-,25-,33?,34?,35?,36?/m1/s1
InChIKeyDGTGCFGBUCFXIV-YVGZAEJESA-N
MW930.08 g/mol
LogP8.01
Rot. Bonds13

About N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-3-yl]phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine

N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-3-yl]phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine (PubChem CID 170110438) has the molecular formula C48H50F3N13O2S and a molecular weight of 930.08 g/mol. Its IUPAC name is N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-3-yl]phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine.

Molecular Properties

Compound NameN-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-3-yl]phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine
PubChem CID170110438
Molecular FormulaC48H50F3N13O2S
Molecular Weight930.08 g/mol
Exact Mass929.39
IUPAC NameN-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-3-yl]phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine
SMILESCNCc1ccc(Cc2nnc(N[C@H](C)c3cc(N)cc(C(F)(F)F)n3)c3cc(N4CC5CC(C4)O5)cnc23)cc1-c1csc([C@@H](C)Nc2nnc(C)c3ncc(N4CC5CC(C4)O5)cc23)c1
InChIInChI=1S/C48H50F3N13O2S/c1-24(40-10-30(52)11-43(58-40)48(49,50)51)56-47-39-13-32(64-21-35-15-36(22-64)66-35)18-55-45(39)41(60-62-47)8-27-5-6-28(16-53-4)37(7-27)29-9-42(67-23-29)25(2)57-46-38-12-31(17-54-44(38)26(3)59-61-46)63-19-33-14-34(20-63)65-33/h5-7,9-13,17-18,23-25,33-36,53H,8,14-16,19-22H2,1-4H3,(H2,52,58)(H,56,62)(H,57,61)/t24-,25-,33?,34?,35?,36?/m1/s1
InChIKeyDGTGCFGBUCFXIV-YVGZAEJESA-N
XLogP8.01
TPSA177.28 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.08
LogP ≤ 58.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-3-yl]phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-3-yl]phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine?
The IUPAC name of N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-3-yl]phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine (CID 170110438) is N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-3-yl]phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine.
What is the SMILES notation for N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-3-yl]phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine?
The canonical SMILES for N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-3-yl]phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine is CNCc1ccc(Cc2nnc(N[C@H](C)c3cc(N)cc(C(F)(F)F)n3)c3cc(N4CC5CC(C4)O5)cnc23)cc1-c1csc([C@@H](C)Nc2nnc(C)c3ncc(N4CC5CC(C4)O5)cc23)c1.
What is the InChIKey of N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-3-yl]phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine?
The InChIKey is DGTGCFGBUCFXIV-YVGZAEJESA-N. The full InChI is InChI=1S/C48H50F3N13O2S/c1-24(40-10-30(52)11-43(58-40)48(49,50)51)56-47-39-13-32(64-21-35-15-36(22-64)66-35)18-55-45(39)41(60-62-47)8-27-5-6-28(16-53-4)37(7-27)29-9-42(67-23-29)25(2)57-46-38-12-31(17-54-44(38)26(3)59-61-46)63-19-33-14-34(20-63)65-33/h5-7,9-13,17-18,23-25,33-36,53H,8,14-16,19-22H2,1-4H3,(H2,52,58)(H,56,62)(H,57,61)/t24-,25-,33?,34?,35?,36?/m1/s1.
What are the key properties of N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-3-yl]phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine?
N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-3-yl]phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine has a molecular weight of 930.08 g/mol, XLogP of 8.01, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-8-[[4-(methylaminomethyl)-3-[5-[(1R)-1-[[8-methyl-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]thiophen-3-yl]phenyl]methyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine is sourced from PubChem (CID 170110438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).