2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide

C36H35F4N7O3 — CID 122601429

IUPAC2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide
SMILESNC(=O)[C@@H](Nc1cncc(F)c1CC[C@@H]1CN[C@H](c2nc3ccc(C(=O)NCC(F)(F)F)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H35F4N7O3/c37-26-17-42-18-29(45-32(33(41)48)31(21-7-3-1-4-8-21)22-9-5-2-6-10-22)25(26)13-12-24-16-43-30(19-50-24)34-46-27-14-11-23(15-28(27)47-34)35(49)44-20-36(38,39)40/h1-11,14-15,17-18,24,30-32,43,45H,12-13,16,19-20H2,(H2,41,48)(H,44,49)(H,46,47)/t24-,30+,32+/m1/s1
InChIKeyLKXHWFARPGVGKG-BECIOFCFSA-N
MW689.71 g/mol
LogP5.15
Rot. Bonds12

About 2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide

2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 122601429) has the molecular formula C36H35F4N7O3 and a molecular weight of 689.71 g/mol. Its IUPAC name is 2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide
PubChem CID122601429
Molecular FormulaC36H35F4N7O3
Molecular Weight689.71 g/mol
Exact Mass689.27
IUPAC Name2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide
SMILESNC(=O)[C@@H](Nc1cncc(F)c1CC[C@@H]1CN[C@H](c2nc3ccc(C(=O)NCC(F)(F)F)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H35F4N7O3/c37-26-17-42-18-29(45-32(33(41)48)31(21-7-3-1-4-8-21)22-9-5-2-6-10-22)25(26)13-12-24-16-43-30(19-50-24)34-46-27-14-11-23(15-28(27)47-34)35(49)44-20-36(38,39)40/h1-11,14-15,17-18,24,30-32,43,45H,12-13,16,19-20H2,(H2,41,48)(H,44,49)(H,46,47)/t24-,30+,32+/m1/s1
InChIKeyLKXHWFARPGVGKG-BECIOFCFSA-N
XLogP5.15
TPSA147.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.71
LogP ≤ 55.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide (CID 122601429) is 2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide is NC(=O)[C@@H](Nc1cncc(F)c1CC[C@@H]1CN[C@H](c2nc3ccc(C(=O)NCC(F)(F)F)cc3[nH]2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is LKXHWFARPGVGKG-BECIOFCFSA-N. The full InChI is InChI=1S/C36H35F4N7O3/c37-26-17-42-18-29(45-32(33(41)48)31(21-7-3-1-4-8-21)22-9-5-2-6-10-22)25(26)13-12-24-16-43-30(19-50-24)34-46-27-14-11-23(15-28(27)47-34)35(49)44-20-36(38,39)40/h1-11,14-15,17-18,24,30-32,43,45H,12-13,16,19-20H2,(H2,41,48)(H,44,49)(H,46,47)/t24-,30+,32+/m1/s1.
What are the key properties of 2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?
2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 689.71 g/mol, XLogP of 5.15, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 122601429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).