3-[6-[[(3S)-1-[[3-[3-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-4-oxochromen-6-yl]methyl]piperidin-3-yl]methylsulfanyl]-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one

C60H66FN9O4S — CID 170270227

IUPAC3-[6-[[(3S)-1-[[3-[3-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-4-oxochromen-6-yl]methyl]piperidin-3-yl]methylsulfanyl]-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one
SMILESCc1cc(CN2CCC[C@H](CSc3cc(C4(c5nncn5C)CC(C)C4)cc(-c4coc5c(C)cc(CN6CCC[C@H](C)C6)cc5c4=O)n3)C2)cc2c(=O)c(-c3cccc([C@@](F)(c4nncn4C)C4CC4)c3)coc12
InChIInChI=1S/C60H66FN9O4S/c1-36-10-8-16-69(27-36)29-41-18-39(4)56-48(21-41)54(72)50(32-74-56)51-23-46(59(25-37(2)26-59)57-65-62-34-67(57)5)24-52(64-51)75-33-40-11-9-17-70(28-40)30-42-19-38(3)55-47(20-42)53(71)49(31-73-55)43-12-7-13-45(22-43)60(61,44-14-15-44)58-66-63-35-68(58)6/h7,12-13,18-24,31-32,34-37,40,44H,8-11,14-17,25-30,33H2,1-6H3/t36-,37?,40-,59?,60+/m0/s1
InChIKeyMMOKODBEDHFRAQ-URNXLBLMSA-N
MW1028.31 g/mol
LogP11.08
Rot. Bonds14

About 3-[6-[[(3S)-1-[[3-[3-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-4-oxochromen-6-yl]methyl]piperidin-3-yl]methylsulfanyl]-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one

3-[6-[[(3S)-1-[[3-[3-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-4-oxochromen-6-yl]methyl]piperidin-3-yl]methylsulfanyl]-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one (PubChem CID 170270227) has the molecular formula C60H66FN9O4S and a molecular weight of 1028.31 g/mol. Its IUPAC name is 3-[6-[[(3S)-1-[[3-[3-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-4-oxochromen-6-yl]methyl]piperidin-3-yl]methylsulfanyl]-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name3-[6-[[(3S)-1-[[3-[3-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-4-oxochromen-6-yl]methyl]piperidin-3-yl]methylsulfanyl]-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one
PubChem CID170270227
Molecular FormulaC60H66FN9O4S
Molecular Weight1028.31 g/mol
Exact Mass1027.49
IUPAC Name3-[6-[[(3S)-1-[[3-[3-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-4-oxochromen-6-yl]methyl]piperidin-3-yl]methylsulfanyl]-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one
SMILESCc1cc(CN2CCC[C@H](CSc3cc(C4(c5nncn5C)CC(C)C4)cc(-c4coc5c(C)cc(CN6CCC[C@H](C)C6)cc5c4=O)n3)C2)cc2c(=O)c(-c3cccc([C@@](F)(c4nncn4C)C4CC4)c3)coc12
InChIInChI=1S/C60H66FN9O4S/c1-36-10-8-16-69(27-36)29-41-18-39(4)56-48(21-41)54(72)50(32-74-56)51-23-46(59(25-37(2)26-59)57-65-62-34-67(57)5)24-52(64-51)75-33-40-11-9-17-70(28-40)30-42-19-38(3)55-47(20-42)53(71)49(31-73-55)43-12-7-13-45(22-43)60(61,44-14-15-44)58-66-63-35-68(58)6/h7,12-13,18-24,31-32,34-37,40,44H,8-11,14-17,25-30,33H2,1-6H3/t36-,37?,40-,59?,60+/m0/s1
InChIKeyMMOKODBEDHFRAQ-URNXLBLMSA-N
XLogP11.08
TPSA141.21 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.31
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 3-[6-[[(3S)-1-[[3-[3-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-4-oxochromen-6-yl]methyl]piperidin-3-yl]methylsulfanyl]-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3S)-1-[[3-[3-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-4-oxochromen-6-yl]methyl]piperidin-3-yl]methylsulfanyl]-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The IUPAC name of 3-[6-[[(3S)-1-[[3-[3-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-4-oxochromen-6-yl]methyl]piperidin-3-yl]methylsulfanyl]-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one (CID 170270227) is 3-[6-[[(3S)-1-[[3-[3-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-4-oxochromen-6-yl]methyl]piperidin-3-yl]methylsulfanyl]-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 3-[6-[[(3S)-1-[[3-[3-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-4-oxochromen-6-yl]methyl]piperidin-3-yl]methylsulfanyl]-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 3-[6-[[(3S)-1-[[3-[3-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-4-oxochromen-6-yl]methyl]piperidin-3-yl]methylsulfanyl]-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one is Cc1cc(CN2CCC[C@H](CSc3cc(C4(c5nncn5C)CC(C)C4)cc(-c4coc5c(C)cc(CN6CCC[C@H](C)C6)cc5c4=O)n3)C2)cc2c(=O)c(-c3cccc([C@@](F)(c4nncn4C)C4CC4)c3)coc12.
What is the InChIKey of 3-[6-[[(3S)-1-[[3-[3-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-4-oxochromen-6-yl]methyl]piperidin-3-yl]methylsulfanyl]-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The InChIKey is MMOKODBEDHFRAQ-URNXLBLMSA-N. The full InChI is InChI=1S/C60H66FN9O4S/c1-36-10-8-16-69(27-36)29-41-18-39(4)56-48(21-41)54(72)50(32-74-56)51-23-46(59(25-37(2)26-59)57-65-62-34-67(57)5)24-52(64-51)75-33-40-11-9-17-70(28-40)30-42-19-38(3)55-47(20-42)53(71)49(31-73-55)43-12-7-13-45(22-43)60(61,44-14-15-44)58-66-63-35-68(58)6/h7,12-13,18-24,31-32,34-37,40,44H,8-11,14-17,25-30,33H2,1-6H3/t36-,37?,40-,59?,60+/m0/s1.
What are the key properties of 3-[6-[[(3S)-1-[[3-[3-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-4-oxochromen-6-yl]methyl]piperidin-3-yl]methylsulfanyl]-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
3-[6-[[(3S)-1-[[3-[3-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-4-oxochromen-6-yl]methyl]piperidin-3-yl]methylsulfanyl]-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one has a molecular weight of 1028.31 g/mol, XLogP of 11.08, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3S)-1-[[3-[3-[(R)-cyclopropyl-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-methyl-4-oxochromen-6-yl]methyl]piperidin-3-yl]methylsulfanyl]-4-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-2-pyridinyl]-8-methyl-6-[[(3S)-3-methylpiperidin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 170270227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).