2-(2-cyanopropan-2-yl)-N-[3-[6-[1-[4-[6-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-methoxyethoxy)pyridazin-4-yl]morpholin-2-yl]propan-2-yloxy]-5-[2-[2-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxypropyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide

C81H89F3N16O10 — CID 130425721

IUPAC2-(2-cyanopropan-2-yl)-N-[3-[6-[1-[4-[6-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-methoxyethoxy)pyridazin-4-yl]morpholin-2-yl]propan-2-yloxy]-5-[2-[2-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxypropyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCOCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc1N1CCOC(CC(C)Oc2nnc(-c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)ccc3C)cc2N2CCOC(CC(C)Oc3nnc(-c4cc(NC(=O)c5ccnc(C(C)(C)F)c5)ccc4C)cc3N3CCOCC3)C2)C1
InChIInChI=1S/C81H89F3N16O10/c1-48-12-17-58(91-75(103)55-20-23-88-72(38-55)81(10,83)84)39-61(48)64-42-67(76(95-92-64)108-33-32-104-11)99-26-30-106-59(45-99)35-52(5)110-78-69(44-66(94-97-78)63-41-56(15-14-50(63)3)89-73(101)53-18-21-86-70(36-53)79(6,7)47-85)100-27-31-107-60(46-100)34-51(4)109-77-68(98-24-28-105-29-25-98)43-65(93-96-77)62-40-57(16-13-49(62)2)90-74(102)54-19-22-87-71(37-54)80(8,9)82/h12-23,36-44,51-52,59-60H,24-35,45-46H2,1-11H3,(H,89,101)(H,90,102)(H,91,103)
InChIKeyREULPPMTUURIAG-UHFFFAOYSA-N
MW1503.70 g/mol
LogP13.03
Rot. Bonds27

About 2-(2-cyanopropan-2-yl)-N-[3-[6-[1-[4-[6-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-methoxyethoxy)pyridazin-4-yl]morpholin-2-yl]propan-2-yloxy]-5-[2-[2-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxypropyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[3-[6-[1-[4-[6-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-methoxyethoxy)pyridazin-4-yl]morpholin-2-yl]propan-2-yloxy]-5-[2-[2-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxypropyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 130425721) has the molecular formula C81H89F3N16O10 and a molecular weight of 1503.70 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[3-[6-[1-[4-[6-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-methoxyethoxy)pyridazin-4-yl]morpholin-2-yl]propan-2-yloxy]-5-[2-[2-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxypropyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[3-[6-[1-[4-[6-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-methoxyethoxy)pyridazin-4-yl]morpholin-2-yl]propan-2-yloxy]-5-[2-[2-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxypropyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID130425721
Molecular FormulaC81H89F3N16O10
Molecular Weight1503.70 g/mol
Exact Mass1502.69
IUPAC Name2-(2-cyanopropan-2-yl)-N-[3-[6-[1-[4-[6-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-methoxyethoxy)pyridazin-4-yl]morpholin-2-yl]propan-2-yloxy]-5-[2-[2-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxypropyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCOCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc1N1CCOC(CC(C)Oc2nnc(-c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)ccc3C)cc2N2CCOC(CC(C)Oc3nnc(-c4cc(NC(=O)c5ccnc(C(C)(C)F)c5)ccc4C)cc3N3CCOCC3)C2)C1
InChIInChI=1S/C81H89F3N16O10/c1-48-12-17-58(91-75(103)55-20-23-88-72(38-55)81(10,83)84)39-61(48)64-42-67(76(95-92-64)108-33-32-104-11)99-26-30-106-59(45-99)35-52(5)110-78-69(44-66(94-97-78)63-41-56(15-14-50(63)3)89-73(101)53-18-21-86-70(36-53)79(6,7)47-85)100-27-31-107-60(46-100)34-51(4)109-77-68(98-24-28-105-29-25-98)43-65(93-96-77)62-40-57(16-13-49(62)2)90-74(102)54-19-22-87-71(37-54)80(8,9)82/h12-23,36-44,51-52,59-60H,24-35,45-46H2,1-11H3,(H,89,101)(H,90,102)(H,91,103)
InChIKeyREULPPMTUURIAG-UHFFFAOYSA-N
XLogP13.03
TPSA301.43 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001503.70
LogP ≤ 513.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(2-cyanopropan-2-yl)-N-[3-[6-[1-[4-[6-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-methoxyethoxy)pyridazin-4-yl]morpholin-2-yl]propan-2-yloxy]-5-[2-[2-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxypropyl]morpholin-4-yl]pyridazin-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-[6-[1-[4-[6-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-methoxyethoxy)pyridazin-4-yl]morpholin-2-yl]propan-2-yloxy]-5-[2-[2-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxypropyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[6-[1-[4-[6-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-methoxyethoxy)pyridazin-4-yl]morpholin-2-yl]propan-2-yloxy]-5-[2-[2-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxypropyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide (CID 130425721) is 2-(2-cyanopropan-2-yl)-N-[3-[6-[1-[4-[6-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-methoxyethoxy)pyridazin-4-yl]morpholin-2-yl]propan-2-yloxy]-5-[2-[2-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxypropyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[3-[6-[1-[4-[6-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-methoxyethoxy)pyridazin-4-yl]morpholin-2-yl]propan-2-yloxy]-5-[2-[2-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxypropyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[3-[6-[1-[4-[6-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-methoxyethoxy)pyridazin-4-yl]morpholin-2-yl]propan-2-yloxy]-5-[2-[2-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxypropyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide is COCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc1N1CCOC(CC(C)Oc2nnc(-c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)ccc3C)cc2N2CCOC(CC(C)Oc3nnc(-c4cc(NC(=O)c5ccnc(C(C)(C)F)c5)ccc4C)cc3N3CCOCC3)C2)C1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[3-[6-[1-[4-[6-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-methoxyethoxy)pyridazin-4-yl]morpholin-2-yl]propan-2-yloxy]-5-[2-[2-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxypropyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is REULPPMTUURIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H89F3N16O10/c1-48-12-17-58(91-75(103)55-20-23-88-72(38-55)81(10,83)84)39-61(48)64-42-67(76(95-92-64)108-33-32-104-11)99-26-30-106-59(45-99)35-52(5)110-78-69(44-66(94-97-78)63-41-56(15-14-50(63)3)89-73(101)53-18-21-86-70(36-53)79(6,7)47-85)100-27-31-107-60(46-100)34-51(4)109-77-68(98-24-28-105-29-25-98)43-65(93-96-77)62-40-57(16-13-49(62)2)90-74(102)54-19-22-87-71(37-54)80(8,9)82/h12-23,36-44,51-52,59-60H,24-35,45-46H2,1-11H3,(H,89,101)(H,90,102)(H,91,103).
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[3-[6-[1-[4-[6-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-methoxyethoxy)pyridazin-4-yl]morpholin-2-yl]propan-2-yloxy]-5-[2-[2-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxypropyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[3-[6-[1-[4-[6-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-methoxyethoxy)pyridazin-4-yl]morpholin-2-yl]propan-2-yloxy]-5-[2-[2-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxypropyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 1503.70 g/mol, XLogP of 13.03, 27 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[3-[6-[1-[4-[6-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-methoxyethoxy)pyridazin-4-yl]morpholin-2-yl]propan-2-yloxy]-5-[2-[2-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxypropyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 130425721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).