2,2-difluoroethyl (2S)-2-[[2,5-difluoro-4-[2-[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-[[3-(methylamino)pyridine-4-carbonyl]amino]-3-pyridinyl]propanoate

C38H36F4N8O5 — CID 163846095

IUPAC2,2-difluoroethyl (2S)-2-[[2,5-difluoro-4-[2-[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-[[3-(methylamino)pyridine-4-carbonyl]amino]-3-pyridinyl]propanoate
SMILESCNc1cnccc1C(=O)Nc1ccc(C[C@H](NC(=O)c2cc(F)c(NCCc3ccc(-c4cnc(COC)nc4)cc3)cc2F)C(=O)OCC(F)F)cn1
InChIInChI=1S/C38H36F4N8O5/c1-43-32-19-44-11-10-26(32)36(51)50-34-8-5-23(16-46-34)13-31(38(53)55-20-33(41)42)49-37(52)27-14-29(40)30(15-28(27)39)45-12-9-22-3-6-24(7-4-22)25-17-47-35(21-54-2)48-18-25/h3-8,10-11,14-19,31,33,43,45H,9,12-13,20-21H2,1-2H3,(H,49,52)(H,46,50,51)/t31-/m0/s1
InChIKeyOQHMACOKIIXZLK-HKBQPEDESA-N
MW760.75 g/mol
LogP5.46
Rot. Bonds17

About 2,2-difluoroethyl (2S)-2-[[2,5-difluoro-4-[2-[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-[[3-(methylamino)pyridine-4-carbonyl]amino]-3-pyridinyl]propanoate

2,2-difluoroethyl (2S)-2-[[2,5-difluoro-4-[2-[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-[[3-(methylamino)pyridine-4-carbonyl]amino]-3-pyridinyl]propanoate (PubChem CID 163846095) has the molecular formula C38H36F4N8O5 and a molecular weight of 760.75 g/mol. Its IUPAC name is 2,2-difluoroethyl (2S)-2-[[2,5-difluoro-4-[2-[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-[[3-(methylamino)pyridine-4-carbonyl]amino]-3-pyridinyl]propanoate.

Molecular Properties

Compound Name2,2-difluoroethyl (2S)-2-[[2,5-difluoro-4-[2-[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-[[3-(methylamino)pyridine-4-carbonyl]amino]-3-pyridinyl]propanoate
PubChem CID163846095
Molecular FormulaC38H36F4N8O5
Molecular Weight760.75 g/mol
Exact Mass760.27
IUPAC Name2,2-difluoroethyl (2S)-2-[[2,5-difluoro-4-[2-[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-[[3-(methylamino)pyridine-4-carbonyl]amino]-3-pyridinyl]propanoate
SMILESCNc1cnccc1C(=O)Nc1ccc(C[C@H](NC(=O)c2cc(F)c(NCCc3ccc(-c4cnc(COC)nc4)cc3)cc2F)C(=O)OCC(F)F)cn1
InChIInChI=1S/C38H36F4N8O5/c1-43-32-19-44-11-10-26(32)36(51)50-34-8-5-23(16-46-34)13-31(38(53)55-20-33(41)42)49-37(52)27-14-29(40)30(15-28(27)39)45-12-9-22-3-6-24(7-4-22)25-17-47-35(21-54-2)48-18-25/h3-8,10-11,14-19,31,33,43,45H,9,12-13,20-21H2,1-2H3,(H,49,52)(H,46,50,51)/t31-/m0/s1
InChIKeyOQHMACOKIIXZLK-HKBQPEDESA-N
XLogP5.46
TPSA169.35 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.75
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2,2-difluoroethyl (2S)-2-[[2,5-difluoro-4-[2-[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-[[3-(methylamino)pyridine-4-carbonyl]amino]-3-pyridinyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (2S)-2-[[2,5-difluoro-4-[2-[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-[[3-(methylamino)pyridine-4-carbonyl]amino]-3-pyridinyl]propanoate?
The IUPAC name of 2,2-difluoroethyl (2S)-2-[[2,5-difluoro-4-[2-[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-[[3-(methylamino)pyridine-4-carbonyl]amino]-3-pyridinyl]propanoate (CID 163846095) is 2,2-difluoroethyl (2S)-2-[[2,5-difluoro-4-[2-[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-[[3-(methylamino)pyridine-4-carbonyl]amino]-3-pyridinyl]propanoate.
What is the SMILES notation for 2,2-difluoroethyl (2S)-2-[[2,5-difluoro-4-[2-[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-[[3-(methylamino)pyridine-4-carbonyl]amino]-3-pyridinyl]propanoate?
The canonical SMILES for 2,2-difluoroethyl (2S)-2-[[2,5-difluoro-4-[2-[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-[[3-(methylamino)pyridine-4-carbonyl]amino]-3-pyridinyl]propanoate is CNc1cnccc1C(=O)Nc1ccc(C[C@H](NC(=O)c2cc(F)c(NCCc3ccc(-c4cnc(COC)nc4)cc3)cc2F)C(=O)OCC(F)F)cn1.
What is the InChIKey of 2,2-difluoroethyl (2S)-2-[[2,5-difluoro-4-[2-[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-[[3-(methylamino)pyridine-4-carbonyl]amino]-3-pyridinyl]propanoate?
The InChIKey is OQHMACOKIIXZLK-HKBQPEDESA-N. The full InChI is InChI=1S/C38H36F4N8O5/c1-43-32-19-44-11-10-26(32)36(51)50-34-8-5-23(16-46-34)13-31(38(53)55-20-33(41)42)49-37(52)27-14-29(40)30(15-28(27)39)45-12-9-22-3-6-24(7-4-22)25-17-47-35(21-54-2)48-18-25/h3-8,10-11,14-19,31,33,43,45H,9,12-13,20-21H2,1-2H3,(H,49,52)(H,46,50,51)/t31-/m0/s1.
What are the key properties of 2,2-difluoroethyl (2S)-2-[[2,5-difluoro-4-[2-[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-[[3-(methylamino)pyridine-4-carbonyl]amino]-3-pyridinyl]propanoate?
2,2-difluoroethyl (2S)-2-[[2,5-difluoro-4-[2-[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-[[3-(methylamino)pyridine-4-carbonyl]amino]-3-pyridinyl]propanoate has a molecular weight of 760.75 g/mol, XLogP of 5.46, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl (2S)-2-[[2,5-difluoro-4-[2-[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-[[3-(methylamino)pyridine-4-carbonyl]amino]-3-pyridinyl]propanoate is sourced from PubChem (CID 163846095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).