6-(2-cyanopropan-2-yl)-N-[3-[4-[[4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-3-[4-[[4-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-4-methyl-5-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]pyridazine-4-carboxamide

C89H95F2N15O12 — CID 130425662

IUPAC6-(2-cyanopropan-2-yl)-N-[3-[4-[[4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-3-[4-[[4-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-4-methyl-5-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]pyridazine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)F)c2)cc1-c1cc(OC2CCOC(c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)cc(-c4cc(OC5CCOC(c6cc(NC(=O)c7cnnc(C(C)(C)C#N)c7)cc(-c7cc(OC8CCOCC8)nc(N8CCOCC8)c7)c6C)C5)nc(N5CCOCC5)c4)c3C)C2)nc(N2CCOCC2)c1
InChIInChI=1S/C89H95F2N15O12/c1-53-8-9-62(97-85(107)56-10-16-94-73(34-56)84(90)91)43-68(53)58-37-78(104-18-28-111-29-19-104)101-82(40-58)117-66-14-26-114-74(48-66)71-46-63(98-86(108)57-11-17-95-76(35-57)88(4,5)51-92)44-69(54(71)2)60-39-80(106-22-32-113-33-23-106)102-83(42-60)118-67-15-27-115-75(49-67)72-47-64(99-87(109)61-36-77(103-96-50-61)89(6,7)52-93)45-70(55(72)3)59-38-79(105-20-30-112-31-21-105)100-81(41-59)116-65-12-24-110-25-13-65/h8-11,16-17,34-47,50,65-67,74-75,84H,12-15,18-33,48-49H2,1-7H3,(H,97,107)(H,98,108)(H,99,109)
InChIKeyRGDBZJODZBNYQD-UHFFFAOYSA-N
MW1604.83 g/mol
LogP14.34
Rot. Bonds23

About 6-(2-cyanopropan-2-yl)-N-[3-[4-[[4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-3-[4-[[4-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-4-methyl-5-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]pyridazine-4-carboxamide

6-(2-cyanopropan-2-yl)-N-[3-[4-[[4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-3-[4-[[4-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-4-methyl-5-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]pyridazine-4-carboxamide (PubChem CID 130425662) has the molecular formula C89H95F2N15O12 and a molecular weight of 1604.83 g/mol. Its IUPAC name is 6-(2-cyanopropan-2-yl)-N-[3-[4-[[4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-3-[4-[[4-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-4-methyl-5-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]pyridazine-4-carboxamide.

Molecular Properties

Compound Name6-(2-cyanopropan-2-yl)-N-[3-[4-[[4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-3-[4-[[4-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-4-methyl-5-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]pyridazine-4-carboxamide
PubChem CID130425662
Molecular FormulaC89H95F2N15O12
Molecular Weight1604.83 g/mol
Exact Mass1603.73
IUPAC Name6-(2-cyanopropan-2-yl)-N-[3-[4-[[4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-3-[4-[[4-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-4-methyl-5-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]pyridazine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)F)c2)cc1-c1cc(OC2CCOC(c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)cc(-c4cc(OC5CCOC(c6cc(NC(=O)c7cnnc(C(C)(C)C#N)c7)cc(-c7cc(OC8CCOCC8)nc(N8CCOCC8)c7)c6C)C5)nc(N5CCOCC5)c4)c3C)C2)nc(N2CCOCC2)c1
InChIInChI=1S/C89H95F2N15O12/c1-53-8-9-62(97-85(107)56-10-16-94-73(34-56)84(90)91)43-68(53)58-37-78(104-18-28-111-29-19-104)101-82(40-58)117-66-14-26-114-74(48-66)71-46-63(98-86(108)57-11-17-95-76(35-57)88(4,5)51-92)44-69(54(71)2)60-39-80(106-22-32-113-33-23-106)102-83(42-60)118-67-15-27-115-75(49-67)72-47-64(99-87(109)61-36-77(103-96-50-61)89(6,7)52-93)45-70(55(72)3)59-38-79(105-20-30-112-31-21-105)100-81(41-59)116-65-12-24-110-25-13-65/h8-11,16-17,34-47,50,65-67,74-75,84H,12-15,18-33,48-49H2,1-7H3,(H,97,107)(H,98,108)(H,99,109)
InChIKeyRGDBZJODZBNYQD-UHFFFAOYSA-N
XLogP14.34
TPSA317.90 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001604.83
LogP ≤ 514.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze 6-(2-cyanopropan-2-yl)-N-[3-[4-[[4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-3-[4-[[4-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-4-methyl-5-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]pyridazine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyanopropan-2-yl)-N-[3-[4-[[4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-3-[4-[[4-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-4-methyl-5-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]pyridazine-4-carboxamide?
The IUPAC name of 6-(2-cyanopropan-2-yl)-N-[3-[4-[[4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-3-[4-[[4-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-4-methyl-5-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]pyridazine-4-carboxamide (CID 130425662) is 6-(2-cyanopropan-2-yl)-N-[3-[4-[[4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-3-[4-[[4-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-4-methyl-5-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]pyridazine-4-carboxamide.
What is the SMILES notation for 6-(2-cyanopropan-2-yl)-N-[3-[4-[[4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-3-[4-[[4-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-4-methyl-5-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]pyridazine-4-carboxamide?
The canonical SMILES for 6-(2-cyanopropan-2-yl)-N-[3-[4-[[4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-3-[4-[[4-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-4-methyl-5-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]pyridazine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)F)c2)cc1-c1cc(OC2CCOC(c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)cc(-c4cc(OC5CCOC(c6cc(NC(=O)c7cnnc(C(C)(C)C#N)c7)cc(-c7cc(OC8CCOCC8)nc(N8CCOCC8)c7)c6C)C5)nc(N5CCOCC5)c4)c3C)C2)nc(N2CCOCC2)c1.
What is the InChIKey of 6-(2-cyanopropan-2-yl)-N-[3-[4-[[4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-3-[4-[[4-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-4-methyl-5-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]pyridazine-4-carboxamide?
The InChIKey is RGDBZJODZBNYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H95F2N15O12/c1-53-8-9-62(97-85(107)56-10-16-94-73(34-56)84(90)91)43-68(53)58-37-78(104-18-28-111-29-19-104)101-82(40-58)117-66-14-26-114-74(48-66)71-46-63(98-86(108)57-11-17-95-76(35-57)88(4,5)51-92)44-69(54(71)2)60-39-80(106-22-32-113-33-23-106)102-83(42-60)118-67-15-27-115-75(49-67)72-47-64(99-87(109)61-36-77(103-96-50-61)89(6,7)52-93)45-70(55(72)3)59-38-79(105-20-30-112-31-21-105)100-81(41-59)116-65-12-24-110-25-13-65/h8-11,16-17,34-47,50,65-67,74-75,84H,12-15,18-33,48-49H2,1-7H3,(H,97,107)(H,98,108)(H,99,109).
What are the key properties of 6-(2-cyanopropan-2-yl)-N-[3-[4-[[4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-3-[4-[[4-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-4-methyl-5-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]pyridazine-4-carboxamide?
6-(2-cyanopropan-2-yl)-N-[3-[4-[[4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-3-[4-[[4-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-4-methyl-5-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]pyridazine-4-carboxamide has a molecular weight of 1604.83 g/mol, XLogP of 14.34, 23 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyanopropan-2-yl)-N-[3-[4-[[4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-3-[4-[[4-[5-[[2-(difluoromethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]oxan-2-yl]-4-methyl-5-[2-morpholin-4-yl-6-(oxan-4-yloxy)-4-pyridinyl]phenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 130425662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).