2-(1,1-difluoroethyl)-N-[3-[2-ethoxy-6-[2-[[methyl-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]morpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide

C49H50F5N11O5 — CID 130425772

IUPAC2-(1,1-difluoroethyl)-N-[3-[2-ethoxy-6-[2-[[methyl-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]morpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCCOc1nc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc(N2CCOC(CN(C)c3nc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cc(N4CCOCC4)n3)C2)n1
InChIInChI=1S/C49H50F5N11O5/c1-6-69-47-60-39(37-22-34(11-10-29(37)2)57-45(67)32-12-13-55-41(21-32)48(4,50)51)24-43(62-47)65-16-19-70-36(28-65)27-63(5)46-59-40(25-42(61-46)64-14-17-68-18-15-64)38-23-35(26-56-30(38)3)58-44(66)31-8-7-9-33(20-31)49(52,53)54/h7-13,20-26,36H,6,14-19,27-28H2,1-5H3,(H,57,67)(H,58,66)
InChIKeyKGIJQUJGYXSNOD-UHFFFAOYSA-N
MW968.00 g/mol
LogP8.22
Rot. Bonds14

About 2-(1,1-difluoroethyl)-N-[3-[2-ethoxy-6-[2-[[methyl-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]morpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[3-[2-ethoxy-6-[2-[[methyl-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]morpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 130425772) has the molecular formula C49H50F5N11O5 and a molecular weight of 968.00 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-[2-ethoxy-6-[2-[[methyl-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]morpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-[2-ethoxy-6-[2-[[methyl-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]morpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID130425772
Molecular FormulaC49H50F5N11O5
Molecular Weight968.00 g/mol
Exact Mass967.39
IUPAC Name2-(1,1-difluoroethyl)-N-[3-[2-ethoxy-6-[2-[[methyl-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]morpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCCOc1nc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc(N2CCOC(CN(C)c3nc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cc(N4CCOCC4)n3)C2)n1
InChIInChI=1S/C49H50F5N11O5/c1-6-69-47-60-39(37-22-34(11-10-29(37)2)57-45(67)32-12-13-55-41(21-32)48(4,50)51)24-43(62-47)65-16-19-70-36(28-65)27-63(5)46-59-40(25-42(61-46)64-14-17-68-18-15-64)38-23-35(26-56-30(38)3)58-44(66)31-8-7-9-33(20-31)49(52,53)54/h7-13,20-26,36H,6,14-19,27-28H2,1-5H3,(H,57,67)(H,58,66)
InChIKeyKGIJQUJGYXSNOD-UHFFFAOYSA-N
XLogP8.22
TPSA172.95 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.00
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-(1,1-difluoroethyl)-N-[3-[2-ethoxy-6-[2-[[methyl-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]morpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[2-ethoxy-6-[2-[[methyl-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]morpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[2-ethoxy-6-[2-[[methyl-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]morpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide (CID 130425772) is 2-(1,1-difluoroethyl)-N-[3-[2-ethoxy-6-[2-[[methyl-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]morpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-[2-ethoxy-6-[2-[[methyl-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]morpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-[2-ethoxy-6-[2-[[methyl-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]morpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide is CCOc1nc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc(N2CCOC(CN(C)c3nc(-c4cc(NC(=O)c5cccc(C(F)(F)F)c5)cnc4C)cc(N4CCOCC4)n3)C2)n1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-[2-ethoxy-6-[2-[[methyl-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]morpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is KGIJQUJGYXSNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50F5N11O5/c1-6-69-47-60-39(37-22-34(11-10-29(37)2)57-45(67)32-12-13-55-41(21-32)48(4,50)51)24-43(62-47)65-16-19-70-36(28-65)27-63(5)46-59-40(25-42(61-46)64-14-17-68-18-15-64)38-23-35(26-56-30(38)3)58-44(66)31-8-7-9-33(20-31)49(52,53)54/h7-13,20-26,36H,6,14-19,27-28H2,1-5H3,(H,57,67)(H,58,66).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-[2-ethoxy-6-[2-[[methyl-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]morpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-[2-ethoxy-6-[2-[[methyl-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]morpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 968.00 g/mol, XLogP of 8.22, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[3-[2-ethoxy-6-[2-[[methyl-[4-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]morpholin-4-yl]pyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 130425772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).