2-[3-[6-[1-bicyclo[1.1.1]pentanyl(methyl)amino]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide;N-ethyl-2-[3-(6-methylsulfanyl-3-pyridinyl)-6-oxopyridazin-1-yl]acetamide

C87H95F6N21O13S — CID 162028751

IUPAC2-[3-[6-[1-bicyclo[1.1.1]pentanyl(methyl)amino]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide;N-ethyl-2-[3-(6-methylsulfanyl-3-pyridinyl)-6-oxopyridazin-1-yl]acetamide
SMILESCCNC(=O)Cn1nc(-c2ccc(N(C)C34CC(C3)C4)nc2)ccc1=O.CCNC(=O)Cn1nc(-c2ccc(SC)nc2)ccc1=O.CC[C@@H](C)NC(=O)Cn1nc(-c2ccc(OC(F)F)nc2)ccc1=O.CC[C@H](C)NC(=O)Cn1nc(-c2ccc(OC(F)F)nc2)ccc1=O.O=C(Cn1nc(-c2ccc(OC(F)F)nc2)ccc1=O)NC1(c2ccccc2)CCC1
InChIInChI=1S/C22H20F2N4O3.C19H23N5O2.2C16H18F2N4O3.C14H16N4O2S/c23-21(24)31-19-9-7-15(13-25-19)17-8-10-20(30)28(27-17)14-18(29)26-22(11-4-12-22)16-5-2-1-3-6-16;1-3-20-17(25)12-24-18(26)7-5-15(22-24)14-4-6-16(21-11-14)23(2)19-8-13(9-19)10-19;2*1-3-10(2)20-13(23)9-22-15(24)7-5-12(21-22)11-4-6-14(19-8-11)25-16(17)18;1-3-15-12(19)9-18-14(20)7-5-11(17-18)10-4-6-13(21-2)16-8-10/h1-3,5-10,13,21H,4,11-12,14H2,(H,26,29);4-7,11,13H,3,8-10,12H2,1-2H3,(H,20,25);2*4-8,10,16H,3,9H2,1-2H3,(H,20,23);4-8H,3,9H2,1-2H3,(H,15,19)/t;;2*10-;/m..10./s1
InChIKeyYVSXCYOBLYXQPA-KOBIKWDUSA-N
MW1788.91 g/mol
LogP9.34
Rot. Bonds32

About 2-[3-[6-[1-bicyclo[1.1.1]pentanyl(methyl)amino]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide;N-ethyl-2-[3-(6-methylsulfanyl-3-pyridinyl)-6-oxopyridazin-1-yl]acetamide

2-[3-[6-[1-bicyclo[1.1.1]pentanyl(methyl)amino]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide;N-ethyl-2-[3-(6-methylsulfanyl-3-pyridinyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 162028751) has the molecular formula C87H95F6N21O13S and a molecular weight of 1788.91 g/mol. Its IUPAC name is 2-[3-[6-[1-bicyclo[1.1.1]pentanyl(methyl)amino]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide;N-ethyl-2-[3-(6-methylsulfanyl-3-pyridinyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[6-[1-bicyclo[1.1.1]pentanyl(methyl)amino]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide;N-ethyl-2-[3-(6-methylsulfanyl-3-pyridinyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID162028751
Molecular FormulaC87H95F6N21O13S
Molecular Weight1788.91 g/mol
Exact Mass1787.70
IUPAC Name2-[3-[6-[1-bicyclo[1.1.1]pentanyl(methyl)amino]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide;N-ethyl-2-[3-(6-methylsulfanyl-3-pyridinyl)-6-oxopyridazin-1-yl]acetamide
SMILESCCNC(=O)Cn1nc(-c2ccc(N(C)C34CC(C3)C4)nc2)ccc1=O.CCNC(=O)Cn1nc(-c2ccc(SC)nc2)ccc1=O.CC[C@@H](C)NC(=O)Cn1nc(-c2ccc(OC(F)F)nc2)ccc1=O.CC[C@H](C)NC(=O)Cn1nc(-c2ccc(OC(F)F)nc2)ccc1=O.O=C(Cn1nc(-c2ccc(OC(F)F)nc2)ccc1=O)NC1(c2ccccc2)CCC1
InChIInChI=1S/C22H20F2N4O3.C19H23N5O2.2C16H18F2N4O3.C14H16N4O2S/c23-21(24)31-19-9-7-15(13-25-19)17-8-10-20(30)28(27-17)14-18(29)26-22(11-4-12-22)16-5-2-1-3-6-16;1-3-20-17(25)12-24-18(26)7-5-15(22-24)14-4-6-16(21-11-14)23(2)19-8-13(9-19)10-19;2*1-3-10(2)20-13(23)9-22-15(24)7-5-12(21-22)11-4-6-14(19-8-11)25-16(17)18;1-3-15-12(19)9-18-14(20)7-5-11(17-18)10-4-6-13(21-2)16-8-10/h1-3,5-10,13,21H,4,11-12,14H2,(H,26,29);4-7,11,13H,3,8-10,12H2,1-2H3,(H,20,25);2*4-8,10,16H,3,9H2,1-2H3,(H,20,23);4-8H,3,9H2,1-2H3,(H,15,19)/t;;2*10-;/m..10./s1
InChIKeyYVSXCYOBLYXQPA-KOBIKWDUSA-N
XLogP9.34
TPSA415.33 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds32
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001788.91
LogP ≤ 59.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Analyze 2-[3-[6-[1-bicyclo[1.1.1]pentanyl(methyl)amino]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide;N-ethyl-2-[3-(6-methylsulfanyl-3-pyridinyl)-6-oxopyridazin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[1-bicyclo[1.1.1]pentanyl(methyl)amino]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide;N-ethyl-2-[3-(6-methylsulfanyl-3-pyridinyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of 2-[3-[6-[1-bicyclo[1.1.1]pentanyl(methyl)amino]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide;N-ethyl-2-[3-(6-methylsulfanyl-3-pyridinyl)-6-oxopyridazin-1-yl]acetamide (CID 162028751) is 2-[3-[6-[1-bicyclo[1.1.1]pentanyl(methyl)amino]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide;N-ethyl-2-[3-(6-methylsulfanyl-3-pyridinyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for 2-[3-[6-[1-bicyclo[1.1.1]pentanyl(methyl)amino]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide;N-ethyl-2-[3-(6-methylsulfanyl-3-pyridinyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for 2-[3-[6-[1-bicyclo[1.1.1]pentanyl(methyl)amino]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide;N-ethyl-2-[3-(6-methylsulfanyl-3-pyridinyl)-6-oxopyridazin-1-yl]acetamide is CCNC(=O)Cn1nc(-c2ccc(N(C)C34CC(C3)C4)nc2)ccc1=O.CCNC(=O)Cn1nc(-c2ccc(SC)nc2)ccc1=O.CC[C@@H](C)NC(=O)Cn1nc(-c2ccc(OC(F)F)nc2)ccc1=O.CC[C@H](C)NC(=O)Cn1nc(-c2ccc(OC(F)F)nc2)ccc1=O.O=C(Cn1nc(-c2ccc(OC(F)F)nc2)ccc1=O)NC1(c2ccccc2)CCC1.
What is the InChIKey of 2-[3-[6-[1-bicyclo[1.1.1]pentanyl(methyl)amino]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide;N-ethyl-2-[3-(6-methylsulfanyl-3-pyridinyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is YVSXCYOBLYXQPA-KOBIKWDUSA-N. The full InChI is InChI=1S/C22H20F2N4O3.C19H23N5O2.2C16H18F2N4O3.C14H16N4O2S/c23-21(24)31-19-9-7-15(13-25-19)17-8-10-20(30)28(27-17)14-18(29)26-22(11-4-12-22)16-5-2-1-3-6-16;1-3-20-17(25)12-24-18(26)7-5-15(22-24)14-4-6-16(21-11-14)23(2)19-8-13(9-19)10-19;2*1-3-10(2)20-13(23)9-22-15(24)7-5-12(21-22)11-4-6-14(19-8-11)25-16(17)18;1-3-15-12(19)9-18-14(20)7-5-11(17-18)10-4-6-13(21-2)16-8-10/h1-3,5-10,13,21H,4,11-12,14H2,(H,26,29);4-7,11,13H,3,8-10,12H2,1-2H3,(H,20,25);2*4-8,10,16H,3,9H2,1-2H3,(H,20,23);4-8H,3,9H2,1-2H3,(H,15,19)/t;;2*10-;/m..10./s1.
What are the key properties of 2-[3-[6-[1-bicyclo[1.1.1]pentanyl(methyl)amino]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide;N-ethyl-2-[3-(6-methylsulfanyl-3-pyridinyl)-6-oxopyridazin-1-yl]acetamide?
2-[3-[6-[1-bicyclo[1.1.1]pentanyl(methyl)amino]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide;N-ethyl-2-[3-(6-methylsulfanyl-3-pyridinyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 1788.91 g/mol, XLogP of 9.34, 32 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[1-bicyclo[1.1.1]pentanyl(methyl)amino]-3-pyridinyl]-6-oxopyridazin-1-yl]-N-ethylacetamide;N-[(2S)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;N-[(2R)-butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide;2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]-N-(1-phenylcyclobutyl)acetamide;N-ethyl-2-[3-(6-methylsulfanyl-3-pyridinyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 162028751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).