N-[(2S)-4-[2-[2-[[1-[3-[2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]phenyl]cyclobutyl]amino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide

C57H49ClF6N12O9 — CID 170243254

IUPACN-[(2S)-4-[2-[2-[[1-[3-[2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]phenyl]cyclobutyl]amino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide
SMILESC[C@@H](CCc1cc(-c2ccc(OC(F)F)nc2)nn(CC(=O)NC2(c3cccc(-c4cc(-c5ccc(OC(F)F)nc5)nn(CC(=O)NCc5ccccc5Cl)c4=O)c3)CCC2)c1=O)NC(=O)Cn1nc(-c2ccc(OC(F)F)nc2)ccc1=O
InChIInChI=1S/C57H49ClF6N12O9/c1-32(69-46(78)30-74-51(80)19-15-42(71-74)36-12-16-48(66-26-36)83-54(59)60)10-11-34-23-43(37-13-17-49(67-27-37)84-55(61)62)72-75(52(34)81)31-47(79)70-57(20-5-21-57)39-8-4-7-33(22-39)40-24-44(38-14-18-50(68-28-38)85-56(63)64)73-76(53(40)82)29-45(77)65-25-35-6-2-3-9-41(35)58/h2-4,6-9,12-19,22-24,26-28,32,54-56H,5,10-11,20-21,25,29-31H2,1H3,(H,65,77)(H,69,78)(H,70,79)/t32-/m0/s1
InChIKeyQUYWLMMHXNBMGL-YTTGMZPUSA-N
MW1195.53 g/mol
LogP7.32
Rot. Bonds24

About N-[(2S)-4-[2-[2-[[1-[3-[2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]phenyl]cyclobutyl]amino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide

N-[(2S)-4-[2-[2-[[1-[3-[2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]phenyl]cyclobutyl]amino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide (PubChem CID 170243254) has the molecular formula C57H49ClF6N12O9 and a molecular weight of 1195.53 g/mol. Its IUPAC name is N-[(2S)-4-[2-[2-[[1-[3-[2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]phenyl]cyclobutyl]amino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-4-[2-[2-[[1-[3-[2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]phenyl]cyclobutyl]amino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide
PubChem CID170243254
Molecular FormulaC57H49ClF6N12O9
Molecular Weight1195.53 g/mol
Exact Mass1194.33
IUPAC NameN-[(2S)-4-[2-[2-[[1-[3-[2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]phenyl]cyclobutyl]amino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide
SMILESC[C@@H](CCc1cc(-c2ccc(OC(F)F)nc2)nn(CC(=O)NC2(c3cccc(-c4cc(-c5ccc(OC(F)F)nc5)nn(CC(=O)NCc5ccccc5Cl)c4=O)c3)CCC2)c1=O)NC(=O)Cn1nc(-c2ccc(OC(F)F)nc2)ccc1=O
InChIInChI=1S/C57H49ClF6N12O9/c1-32(69-46(78)30-74-51(80)19-15-42(71-74)36-12-16-48(66-26-36)83-54(59)60)10-11-34-23-43(37-13-17-49(67-27-37)84-55(61)62)72-75(52(34)81)31-47(79)70-57(20-5-21-57)39-8-4-7-33(22-39)40-24-44(38-14-18-50(68-28-38)85-56(63)64)73-76(53(40)82)29-45(77)65-25-35-6-2-3-9-41(35)58/h2-4,6-9,12-19,22-24,26-28,32,54-56H,5,10-11,20-21,25,29-31H2,1H3,(H,65,77)(H,69,78)(H,70,79)/t32-/m0/s1
InChIKeyQUYWLMMHXNBMGL-YTTGMZPUSA-N
XLogP7.32
TPSA258.33 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.53
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze N-[(2S)-4-[2-[2-[[1-[3-[2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]phenyl]cyclobutyl]amino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[2-[2-[[1-[3-[2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]phenyl]cyclobutyl]amino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-[(2S)-4-[2-[2-[[1-[3-[2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]phenyl]cyclobutyl]amino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide (CID 170243254) is N-[(2S)-4-[2-[2-[[1-[3-[2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]phenyl]cyclobutyl]amino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-4-[2-[2-[[1-[3-[2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]phenyl]cyclobutyl]amino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-[(2S)-4-[2-[2-[[1-[3-[2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]phenyl]cyclobutyl]amino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide is C[C@@H](CCc1cc(-c2ccc(OC(F)F)nc2)nn(CC(=O)NC2(c3cccc(-c4cc(-c5ccc(OC(F)F)nc5)nn(CC(=O)NCc5ccccc5Cl)c4=O)c3)CCC2)c1=O)NC(=O)Cn1nc(-c2ccc(OC(F)F)nc2)ccc1=O.
What is the InChIKey of N-[(2S)-4-[2-[2-[[1-[3-[2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]phenyl]cyclobutyl]amino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide?
The InChIKey is QUYWLMMHXNBMGL-YTTGMZPUSA-N. The full InChI is InChI=1S/C57H49ClF6N12O9/c1-32(69-46(78)30-74-51(80)19-15-42(71-74)36-12-16-48(66-26-36)83-54(59)60)10-11-34-23-43(37-13-17-49(67-27-37)84-55(61)62)72-75(52(34)81)31-47(79)70-57(20-5-21-57)39-8-4-7-33(22-39)40-24-44(38-14-18-50(68-28-38)85-56(63)64)73-76(53(40)82)29-45(77)65-25-35-6-2-3-9-41(35)58/h2-4,6-9,12-19,22-24,26-28,32,54-56H,5,10-11,20-21,25,29-31H2,1H3,(H,65,77)(H,69,78)(H,70,79)/t32-/m0/s1.
What are the key properties of N-[(2S)-4-[2-[2-[[1-[3-[2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]phenyl]cyclobutyl]amino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide?
N-[(2S)-4-[2-[2-[[1-[3-[2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]phenyl]cyclobutyl]amino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide has a molecular weight of 1195.53 g/mol, XLogP of 7.32, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[2-[2-[[1-[3-[2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]phenyl]cyclobutyl]amino]-2-oxoethyl]-6-[6-(difluoromethoxy)-3-pyridinyl]-3-oxopyridazin-4-yl]butan-2-yl]-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 170243254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).