2-(2-cyanopropan-2-yl)-N-[3-[5-[(3R)-2-[2-[6-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-4-[(3R)-3-methyl-2-[2-[4-[(3R)-3-methylmorpholin-4-yl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]oxyethyl]-3-methylmorpholin-4-yl]-6-ethoxypyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide

C80H85F3N18O9 — CID 130425581

IUPAC2-(2-cyanopropan-2-yl)-N-[3-[5-[(3R)-2-[2-[6-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-4-[(3R)-3-methyl-2-[2-[4-[(3R)-3-methylmorpholin-4-yl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]oxyethyl]-3-methylmorpholin-4-yl]-6-ethoxypyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc1N1CCOC(CCOc2nnc(-c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)cnc3C)cc2N2CCOC(CCOc3nnc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cc3N3CCOC[C@H]3C)[C@H]2C)[C@H]1C
InChIInChI=1S/C80H85F3N18O9/c1-12-106-75-66(38-62(93-96-75)59-35-56(17-16-46(59)2)90-73(103)53-18-22-86-70(33-53)78(8,9)44-84)100-25-30-107-68(50(100)6)21-28-110-77-67(40-64(95-98-77)61-37-58(42-89-49(61)5)92-74(104)54-19-23-87-71(34-54)79(10,11)45-85)101-26-31-108-69(51(101)7)20-27-109-76-65(99-24-29-105-43-47(99)3)39-63(94-97-76)60-36-57(41-88-48(60)4)91-72(102)52-14-13-15-55(32-52)80(81,82)83/h13-19,22-23,32-42,47,50-51,68-69H,12,20-21,24-31,43H2,1-11H3,(H,90,103)(H,91,102)(H,92,104)/t47-,50-,51-,68?,69?/m1/s1
InChIKeyJRXZSDBZFRSEKY-WGZPNYKOSA-N
MW1499.67 g/mol
LogP12.69
Rot. Bonds24

About 2-(2-cyanopropan-2-yl)-N-[3-[5-[(3R)-2-[2-[6-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-4-[(3R)-3-methyl-2-[2-[4-[(3R)-3-methylmorpholin-4-yl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]oxyethyl]-3-methylmorpholin-4-yl]-6-ethoxypyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[3-[5-[(3R)-2-[2-[6-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-4-[(3R)-3-methyl-2-[2-[4-[(3R)-3-methylmorpholin-4-yl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]oxyethyl]-3-methylmorpholin-4-yl]-6-ethoxypyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 130425581) has the molecular formula C80H85F3N18O9 and a molecular weight of 1499.67 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[3-[5-[(3R)-2-[2-[6-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-4-[(3R)-3-methyl-2-[2-[4-[(3R)-3-methylmorpholin-4-yl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]oxyethyl]-3-methylmorpholin-4-yl]-6-ethoxypyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[3-[5-[(3R)-2-[2-[6-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-4-[(3R)-3-methyl-2-[2-[4-[(3R)-3-methylmorpholin-4-yl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]oxyethyl]-3-methylmorpholin-4-yl]-6-ethoxypyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID130425581
Molecular FormulaC80H85F3N18O9
Molecular Weight1499.67 g/mol
Exact Mass1498.67
IUPAC Name2-(2-cyanopropan-2-yl)-N-[3-[5-[(3R)-2-[2-[6-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-4-[(3R)-3-methyl-2-[2-[4-[(3R)-3-methylmorpholin-4-yl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]oxyethyl]-3-methylmorpholin-4-yl]-6-ethoxypyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc1N1CCOC(CCOc2nnc(-c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)cnc3C)cc2N2CCOC(CCOc3nnc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cc3N3CCOC[C@H]3C)[C@H]2C)[C@H]1C
InChIInChI=1S/C80H85F3N18O9/c1-12-106-75-66(38-62(93-96-75)59-35-56(17-16-46(59)2)90-73(103)53-18-22-86-70(33-53)78(8,9)44-84)100-25-30-107-68(50(100)6)21-28-110-77-67(40-64(95-98-77)61-37-58(42-89-49(61)5)92-74(104)54-19-23-87-71(34-54)79(10,11)45-85)101-26-31-108-69(51(101)7)20-27-109-76-65(99-24-29-105-43-47(99)3)39-63(94-97-76)60-36-57(41-88-48(60)4)91-72(102)52-14-13-15-55(32-52)80(81,82)83/h13-19,22-23,32-42,47,50-51,68-69H,12,20-21,24-31,43H2,1-11H3,(H,90,103)(H,91,102)(H,92,104)/t47-,50-,51-,68?,69?/m1/s1
InChIKeyJRXZSDBZFRSEKY-WGZPNYKOSA-N
XLogP12.69
TPSA328.88 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001499.67
LogP ≤ 512.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze 2-(2-cyanopropan-2-yl)-N-[3-[5-[(3R)-2-[2-[6-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-4-[(3R)-3-methyl-2-[2-[4-[(3R)-3-methylmorpholin-4-yl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]oxyethyl]-3-methylmorpholin-4-yl]-6-ethoxypyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[5-[(3R)-2-[2-[6-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-4-[(3R)-3-methyl-2-[2-[4-[(3R)-3-methylmorpholin-4-yl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]oxyethyl]-3-methylmorpholin-4-yl]-6-ethoxypyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[5-[(3R)-2-[2-[6-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-4-[(3R)-3-methyl-2-[2-[4-[(3R)-3-methylmorpholin-4-yl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]oxyethyl]-3-methylmorpholin-4-yl]-6-ethoxypyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide (CID 130425581) is 2-(2-cyanopropan-2-yl)-N-[3-[5-[(3R)-2-[2-[6-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-4-[(3R)-3-methyl-2-[2-[4-[(3R)-3-methylmorpholin-4-yl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]oxyethyl]-3-methylmorpholin-4-yl]-6-ethoxypyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[3-[5-[(3R)-2-[2-[6-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-4-[(3R)-3-methyl-2-[2-[4-[(3R)-3-methylmorpholin-4-yl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]oxyethyl]-3-methylmorpholin-4-yl]-6-ethoxypyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[3-[5-[(3R)-2-[2-[6-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-4-[(3R)-3-methyl-2-[2-[4-[(3R)-3-methylmorpholin-4-yl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]oxyethyl]-3-methylmorpholin-4-yl]-6-ethoxypyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide is CCOc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc1N1CCOC(CCOc2nnc(-c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)cnc3C)cc2N2CCOC(CCOc3nnc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cc3N3CCOC[C@H]3C)[C@H]2C)[C@H]1C.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[3-[5-[(3R)-2-[2-[6-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-4-[(3R)-3-methyl-2-[2-[4-[(3R)-3-methylmorpholin-4-yl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]oxyethyl]-3-methylmorpholin-4-yl]-6-ethoxypyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is JRXZSDBZFRSEKY-WGZPNYKOSA-N. The full InChI is InChI=1S/C80H85F3N18O9/c1-12-106-75-66(38-62(93-96-75)59-35-56(17-16-46(59)2)90-73(103)53-18-22-86-70(33-53)78(8,9)44-84)100-25-30-107-68(50(100)6)21-28-110-77-67(40-64(95-98-77)61-37-58(42-89-49(61)5)92-74(104)54-19-23-87-71(34-54)79(10,11)45-85)101-26-31-108-69(51(101)7)20-27-109-76-65(99-24-29-105-43-47(99)3)39-63(94-97-76)60-36-57(41-88-48(60)4)91-72(102)52-14-13-15-55(32-52)80(81,82)83/h13-19,22-23,32-42,47,50-51,68-69H,12,20-21,24-31,43H2,1-11H3,(H,90,103)(H,91,102)(H,92,104)/t47-,50-,51-,68?,69?/m1/s1.
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[3-[5-[(3R)-2-[2-[6-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-4-[(3R)-3-methyl-2-[2-[4-[(3R)-3-methylmorpholin-4-yl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]oxyethyl]-3-methylmorpholin-4-yl]-6-ethoxypyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[3-[5-[(3R)-2-[2-[6-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-4-[(3R)-3-methyl-2-[2-[4-[(3R)-3-methylmorpholin-4-yl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]oxyethyl]-3-methylmorpholin-4-yl]-6-ethoxypyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 1499.67 g/mol, XLogP of 12.69, 24 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[3-[5-[(3R)-2-[2-[6-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]-4-[(3R)-3-methyl-2-[2-[4-[(3R)-3-methylmorpholin-4-yl]-6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridazin-3-yl]oxyethyl]morpholin-4-yl]pyridazin-3-yl]oxyethyl]-3-methylmorpholin-4-yl]-6-ethoxypyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 130425581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).