N-[3-[6-[2-[4-[6-[5-[[2-(1,1-difluoropropyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-hydroxyethoxy)pyridazin-4-yl]morpholin-2-yl]oxyethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide

C52H57F3N10O8 — CID 130425563

IUPACN-[3-[6-[2-[4-[6-[5-[[2-(1,1-difluoropropyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-hydroxyethoxy)pyridazin-4-yl]morpholin-2-yl]oxyethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
SMILESCCC(F)(F)c1cc(C(=O)Nc2ccc(C)c(-c3cc(N4CCOC(OCCOc5nnc(-c6cc(NC(=O)c7ccnc(C(C)(C)F)c7)ccc6C)cc5N5CCOCC5)C4)c(OCCO)nn3)c2)ccn1
InChIInChI=1S/C52H57F3N10O8/c1-6-52(54,55)45-26-35(12-14-57-45)48(68)59-37-10-8-33(3)39(28-37)41-30-43(50(63-61-41)72-22-18-66)65-17-21-70-46(31-65)71-23-24-73-49-42(64-15-19-69-20-16-64)29-40(60-62-49)38-27-36(9-7-32(38)2)58-47(67)34-11-13-56-44(25-34)51(4,5)53/h7-14,25-30,46,66H,6,15-24,31H2,1-5H3,(H,58,67)(H,59,68)
InChIKeyKECSGCPSIPMLBA-UHFFFAOYSA-N
MW1007.08 g/mol
LogP7.68
Rot. Bonds19

About N-[3-[6-[2-[4-[6-[5-[[2-(1,1-difluoropropyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-hydroxyethoxy)pyridazin-4-yl]morpholin-2-yl]oxyethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide

N-[3-[6-[2-[4-[6-[5-[[2-(1,1-difluoropropyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-hydroxyethoxy)pyridazin-4-yl]morpholin-2-yl]oxyethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide (PubChem CID 130425563) has the molecular formula C52H57F3N10O8 and a molecular weight of 1007.08 g/mol. Its IUPAC name is N-[3-[6-[2-[4-[6-[5-[[2-(1,1-difluoropropyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-hydroxyethoxy)pyridazin-4-yl]morpholin-2-yl]oxyethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[6-[2-[4-[6-[5-[[2-(1,1-difluoropropyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-hydroxyethoxy)pyridazin-4-yl]morpholin-2-yl]oxyethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
PubChem CID130425563
Molecular FormulaC52H57F3N10O8
Molecular Weight1007.08 g/mol
Exact Mass1006.43
IUPAC NameN-[3-[6-[2-[4-[6-[5-[[2-(1,1-difluoropropyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-hydroxyethoxy)pyridazin-4-yl]morpholin-2-yl]oxyethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
SMILESCCC(F)(F)c1cc(C(=O)Nc2ccc(C)c(-c3cc(N4CCOC(OCCOc5nnc(-c6cc(NC(=O)c7ccnc(C(C)(C)F)c7)ccc6C)cc5N5CCOCC5)C4)c(OCCO)nn3)c2)ccn1
InChIInChI=1S/C52H57F3N10O8/c1-6-52(54,55)45-26-35(12-14-57-45)48(68)59-37-10-8-33(3)39(28-37)41-30-43(50(63-61-41)72-22-18-66)65-17-21-70-46(31-65)71-23-24-73-49-42(64-15-19-69-20-16-64)29-40(60-62-49)38-27-36(9-7-32(38)2)58-47(67)34-11-13-56-44(25-34)51(4,5)53/h7-14,25-30,46,66H,6,15-24,31H2,1-5H3,(H,58,67)(H,59,68)
InChIKeyKECSGCPSIPMLBA-UHFFFAOYSA-N
XLogP7.68
TPSA208.40 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.08
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[3-[6-[2-[4-[6-[5-[[2-(1,1-difluoropropyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-hydroxyethoxy)pyridazin-4-yl]morpholin-2-yl]oxyethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[2-[4-[6-[5-[[2-(1,1-difluoropropyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-hydroxyethoxy)pyridazin-4-yl]morpholin-2-yl]oxyethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[6-[2-[4-[6-[5-[[2-(1,1-difluoropropyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-hydroxyethoxy)pyridazin-4-yl]morpholin-2-yl]oxyethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide (CID 130425563) is N-[3-[6-[2-[4-[6-[5-[[2-(1,1-difluoropropyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-hydroxyethoxy)pyridazin-4-yl]morpholin-2-yl]oxyethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[6-[2-[4-[6-[5-[[2-(1,1-difluoropropyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-hydroxyethoxy)pyridazin-4-yl]morpholin-2-yl]oxyethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[6-[2-[4-[6-[5-[[2-(1,1-difluoropropyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-hydroxyethoxy)pyridazin-4-yl]morpholin-2-yl]oxyethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide is CCC(F)(F)c1cc(C(=O)Nc2ccc(C)c(-c3cc(N4CCOC(OCCOc5nnc(-c6cc(NC(=O)c7ccnc(C(C)(C)F)c7)ccc6C)cc5N5CCOCC5)C4)c(OCCO)nn3)c2)ccn1.
What is the InChIKey of N-[3-[6-[2-[4-[6-[5-[[2-(1,1-difluoropropyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-hydroxyethoxy)pyridazin-4-yl]morpholin-2-yl]oxyethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide?
The InChIKey is KECSGCPSIPMLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57F3N10O8/c1-6-52(54,55)45-26-35(12-14-57-45)48(68)59-37-10-8-33(3)39(28-37)41-30-43(50(63-61-41)72-22-18-66)65-17-21-70-46(31-65)71-23-24-73-49-42(64-15-19-69-20-16-64)29-40(60-62-49)38-27-36(9-7-32(38)2)58-47(67)34-11-13-56-44(25-34)51(4,5)53/h7-14,25-30,46,66H,6,15-24,31H2,1-5H3,(H,58,67)(H,59,68).
What are the key properties of N-[3-[6-[2-[4-[6-[5-[[2-(1,1-difluoropropyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-hydroxyethoxy)pyridazin-4-yl]morpholin-2-yl]oxyethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide?
N-[3-[6-[2-[4-[6-[5-[[2-(1,1-difluoropropyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-hydroxyethoxy)pyridazin-4-yl]morpholin-2-yl]oxyethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide has a molecular weight of 1007.08 g/mol, XLogP of 7.68, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[2-[4-[6-[5-[[2-(1,1-difluoropropyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-hydroxyethoxy)pyridazin-4-yl]morpholin-2-yl]oxyethoxy]-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 130425563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).