N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-2-(triazol-2-yl)pyridine-3-carboxamide

C37H35ClF4N12O4 — CID 155048131

IUPACN-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-2-(triazol-2-yl)pyridine-3-carboxamide
SMILESCCN(C(=O)c1cc(-c2cnn(-c3ncccc3C(=O)N(CC)[C@@H](C)COc3ncc(C(F)(F)F)cc3F)n2)cnc1-n1nccn1)[C@@H](C)COc1ccc(Cl)cn1
InChIInChI=1S/C37H35ClF4N12O4/c1-5-51(23(4)21-58-34-29(39)15-25(17-46-34)37(40,41)42)35(55)27-8-7-11-43-32(27)54-49-19-30(50-54)24-14-28(33(45-16-24)53-47-12-13-48-53)36(56)52(6-2)22(3)20-57-31-10-9-26(38)18-44-31/h7-19,22-23H,5-6,20-21H2,1-4H3/t22-,23-/m0/s1
InChIKeyTUJITVXBARAVRD-GOTSBHOMSA-N
MW823.21 g/mol
LogP5.77
Rot. Bonds15

About N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-2-(triazol-2-yl)pyridine-3-carboxamide

N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-2-(triazol-2-yl)pyridine-3-carboxamide (PubChem CID 155048131) has the molecular formula C37H35ClF4N12O4 and a molecular weight of 823.21 g/mol. Its IUPAC name is N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-2-(triazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-2-(triazol-2-yl)pyridine-3-carboxamide
PubChem CID155048131
Molecular FormulaC37H35ClF4N12O4
Molecular Weight823.21 g/mol
Exact Mass822.25
IUPAC NameN-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-2-(triazol-2-yl)pyridine-3-carboxamide
SMILESCCN(C(=O)c1cc(-c2cnn(-c3ncccc3C(=O)N(CC)[C@@H](C)COc3ncc(C(F)(F)F)cc3F)n2)cnc1-n1nccn1)[C@@H](C)COc1ccc(Cl)cn1
InChIInChI=1S/C37H35ClF4N12O4/c1-5-51(23(4)21-58-34-29(39)15-25(17-46-34)37(40,41)42)35(55)27-8-7-11-43-32(27)54-49-19-30(50-54)24-14-28(33(45-16-24)53-47-12-13-48-53)36(56)52(6-2)22(3)20-57-31-10-9-26(38)18-44-31/h7-19,22-23H,5-6,20-21H2,1-4H3/t22-,23-/m0/s1
InChIKeyTUJITVXBARAVRD-GOTSBHOMSA-N
XLogP5.77
TPSA172.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.21
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-2-(triazol-2-yl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-2-(triazol-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-2-(triazol-2-yl)pyridine-3-carboxamide (CID 155048131) is N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-2-(triazol-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-2-(triazol-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-2-(triazol-2-yl)pyridine-3-carboxamide is CCN(C(=O)c1cc(-c2cnn(-c3ncccc3C(=O)N(CC)[C@@H](C)COc3ncc(C(F)(F)F)cc3F)n2)cnc1-n1nccn1)[C@@H](C)COc1ccc(Cl)cn1.
What is the InChIKey of N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-2-(triazol-2-yl)pyridine-3-carboxamide?
The InChIKey is TUJITVXBARAVRD-GOTSBHOMSA-N. The full InChI is InChI=1S/C37H35ClF4N12O4/c1-5-51(23(4)21-58-34-29(39)15-25(17-46-34)37(40,41)42)35(55)27-8-7-11-43-32(27)54-49-19-30(50-54)24-14-28(33(45-16-24)53-47-12-13-48-53)36(56)52(6-2)22(3)20-57-31-10-9-26(38)18-44-31/h7-19,22-23H,5-6,20-21H2,1-4H3/t22-,23-/m0/s1.
What are the key properties of N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-2-(triazol-2-yl)pyridine-3-carboxamide?
N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-2-(triazol-2-yl)pyridine-3-carboxamide has a molecular weight of 823.21 g/mol, XLogP of 5.77, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-2-(triazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 155048131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).