N-[3-[2-[1-[2-[2-[2-[3,5-dimethyl-1-[[2-(2-morpholin-4-yl-6-piperazin-1-yl-4-pyridinyl)-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C82H77F9N18O6 — CID 130425732

IUPACN-[3-[2-[1-[2-[2-[2-[3,5-dimethyl-1-[[2-(2-morpholin-4-yl-6-piperazin-1-yl-4-pyridinyl)-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(-c2cnn(CCc3ccc(NC(=O)c4ccnc(C(F)(F)F)c4)cc3-c3cc(-c4c(C)nn(Cc5ccc(NC(=O)c6ccnc(C(F)(F)F)c6)cc5-c5cc(N6CCNCC6)nc(N6CCOCC6)c5)c4C)nc(N4CCOCC4)c3)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C82H77F9N18O6/c1-49-4-7-61(97-77(110)53-10-14-93-69(36-53)80(83,84)85)43-64(49)57-34-67(100-72(39-57)105-22-28-113-29-23-105)60-46-96-108(47-60)19-13-52-5-8-62(98-78(111)54-11-15-94-70(37-54)81(86,87)88)44-65(52)58-35-68(101-73(40-58)106-24-30-114-31-25-106)76-50(2)103-109(51(76)3)48-56-6-9-63(99-79(112)55-12-16-95-71(38-55)82(89,90)91)45-66(56)59-41-74(104-20-17-92-18-21-104)102-75(42-59)107-26-32-115-33-27-107/h4-12,14-16,34-47,92H,13,17-33,48H2,1-3H3,(H,97,110)(H,98,111)(H,99,112)
InChIKeyDFAWRUJUJAIKPK-UHFFFAOYSA-N
MW1581.62 g/mol
LogP13.73
Rot. Bonds20

About N-[3-[2-[1-[2-[2-[2-[3,5-dimethyl-1-[[2-(2-morpholin-4-yl-6-piperazin-1-yl-4-pyridinyl)-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[2-[1-[2-[2-[2-[3,5-dimethyl-1-[[2-(2-morpholin-4-yl-6-piperazin-1-yl-4-pyridinyl)-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 130425732) has the molecular formula C82H77F9N18O6 and a molecular weight of 1581.62 g/mol. Its IUPAC name is N-[3-[2-[1-[2-[2-[2-[3,5-dimethyl-1-[[2-(2-morpholin-4-yl-6-piperazin-1-yl-4-pyridinyl)-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[1-[2-[2-[2-[3,5-dimethyl-1-[[2-(2-morpholin-4-yl-6-piperazin-1-yl-4-pyridinyl)-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID130425732
Molecular FormulaC82H77F9N18O6
Molecular Weight1581.62 g/mol
Exact Mass1580.61
IUPAC NameN-[3-[2-[1-[2-[2-[2-[3,5-dimethyl-1-[[2-(2-morpholin-4-yl-6-piperazin-1-yl-4-pyridinyl)-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(-c2cnn(CCc3ccc(NC(=O)c4ccnc(C(F)(F)F)c4)cc3-c3cc(-c4c(C)nn(Cc5ccc(NC(=O)c6ccnc(C(F)(F)F)c6)cc5-c5cc(N6CCNCC6)nc(N6CCOCC6)c5)c4C)nc(N4CCOCC4)c3)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C82H77F9N18O6/c1-49-4-7-61(97-77(110)53-10-14-93-69(36-53)80(83,84)85)43-64(49)57-34-67(100-72(39-57)105-22-28-113-29-23-105)60-46-96-108(47-60)19-13-52-5-8-62(98-78(111)54-11-15-94-70(37-54)81(86,87)88)44-65(52)58-35-68(101-73(40-58)106-24-30-114-31-25-106)76-50(2)103-109(51(76)3)48-56-6-9-63(99-79(112)55-12-16-95-71(38-55)82(89,90)91)45-66(56)59-41-74(104-20-17-92-18-21-104)102-75(42-59)107-26-32-115-33-27-107/h4-12,14-16,34-47,92H,13,17-33,48H2,1-3H3,(H,97,110)(H,98,111)(H,99,112)
InChIKeyDFAWRUJUJAIKPK-UHFFFAOYSA-N
XLogP13.73
TPSA252.96 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001581.62
LogP ≤ 513.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze N-[3-[2-[1-[2-[2-[2-[3,5-dimethyl-1-[[2-(2-morpholin-4-yl-6-piperazin-1-yl-4-pyridinyl)-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[1-[2-[2-[2-[3,5-dimethyl-1-[[2-(2-morpholin-4-yl-6-piperazin-1-yl-4-pyridinyl)-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[2-[1-[2-[2-[2-[3,5-dimethyl-1-[[2-(2-morpholin-4-yl-6-piperazin-1-yl-4-pyridinyl)-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 130425732) is N-[3-[2-[1-[2-[2-[2-[3,5-dimethyl-1-[[2-(2-morpholin-4-yl-6-piperazin-1-yl-4-pyridinyl)-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[2-[1-[2-[2-[2-[3,5-dimethyl-1-[[2-(2-morpholin-4-yl-6-piperazin-1-yl-4-pyridinyl)-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[2-[1-[2-[2-[2-[3,5-dimethyl-1-[[2-(2-morpholin-4-yl-6-piperazin-1-yl-4-pyridinyl)-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(-c2cnn(CCc3ccc(NC(=O)c4ccnc(C(F)(F)F)c4)cc3-c3cc(-c4c(C)nn(Cc5ccc(NC(=O)c6ccnc(C(F)(F)F)c6)cc5-c5cc(N6CCNCC6)nc(N6CCOCC6)c5)c4C)nc(N4CCOCC4)c3)c2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[3-[2-[1-[2-[2-[2-[3,5-dimethyl-1-[[2-(2-morpholin-4-yl-6-piperazin-1-yl-4-pyridinyl)-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is DFAWRUJUJAIKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H77F9N18O6/c1-49-4-7-61(97-77(110)53-10-14-93-69(36-53)80(83,84)85)43-64(49)57-34-67(100-72(39-57)105-22-28-113-29-23-105)60-46-96-108(47-60)19-13-52-5-8-62(98-78(111)54-11-15-94-70(37-54)81(86,87)88)44-65(52)58-35-68(101-73(40-58)106-24-30-114-31-25-106)76-50(2)103-109(51(76)3)48-56-6-9-63(99-79(112)55-12-16-95-71(38-55)82(89,90)91)45-66(56)59-41-74(104-20-17-92-18-21-104)102-75(42-59)107-26-32-115-33-27-107/h4-12,14-16,34-47,92H,13,17-33,48H2,1-3H3,(H,97,110)(H,98,111)(H,99,112).
What are the key properties of N-[3-[2-[1-[2-[2-[2-[3,5-dimethyl-1-[[2-(2-morpholin-4-yl-6-piperazin-1-yl-4-pyridinyl)-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[2-[1-[2-[2-[2-[3,5-dimethyl-1-[[2-(2-morpholin-4-yl-6-piperazin-1-yl-4-pyridinyl)-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 1581.62 g/mol, XLogP of 13.73, 20 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[1-[2-[2-[2-[3,5-dimethyl-1-[[2-(2-morpholin-4-yl-6-piperazin-1-yl-4-pyridinyl)-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl]pyrazol-4-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 130425732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).