N-ethyl-6-[2-[2-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-pyridinyl]triazol-4-yl]-3-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide

C38H35F7N12O4 — CID 155048134

IUPACN-ethyl-6-[2-[2-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-pyridinyl]triazol-4-yl]-3-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide
SMILESCCN(C(=O)c1nc(-c2cnn(-c3cccnc3C(=O)N(CC)[C@@H](C)COc3ncc(C(F)(F)F)cc3F)n2)ccc1-n1nccn1)[C@@H](C)COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C38H35F7N12O4/c1-5-54(23(4)21-61-34-26(39)16-25(18-48-34)38(43,44)45)35(58)32-29(8-7-13-46-32)57-51-19-28(53-57)27-10-11-30(56-49-14-15-50-56)33(52-27)36(59)55(6-2)22(3)20-60-31-12-9-24(17-47-31)37(40,41)42/h7-19,22-23H,5-6,20-21H2,1-4H3/t22-,23-/m0/s1
InChIKeyUKSICECJJWNUHI-GOTSBHOMSA-N
MW856.76 g/mol
LogP6.13
Rot. Bonds15

About N-ethyl-6-[2-[2-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-pyridinyl]triazol-4-yl]-3-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide

N-ethyl-6-[2-[2-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-pyridinyl]triazol-4-yl]-3-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide (PubChem CID 155048134) has the molecular formula C38H35F7N12O4 and a molecular weight of 856.76 g/mol. Its IUPAC name is N-ethyl-6-[2-[2-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-pyridinyl]triazol-4-yl]-3-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-6-[2-[2-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-pyridinyl]triazol-4-yl]-3-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide
PubChem CID155048134
Molecular FormulaC38H35F7N12O4
Molecular Weight856.76 g/mol
Exact Mass856.28
IUPAC NameN-ethyl-6-[2-[2-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-pyridinyl]triazol-4-yl]-3-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide
SMILESCCN(C(=O)c1nc(-c2cnn(-c3cccnc3C(=O)N(CC)[C@@H](C)COc3ncc(C(F)(F)F)cc3F)n2)ccc1-n1nccn1)[C@@H](C)COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C38H35F7N12O4/c1-5-54(23(4)21-61-34-26(39)16-25(18-48-34)38(43,44)45)35(58)32-29(8-7-13-46-32)57-51-19-28(53-57)27-10-11-30(56-49-14-15-50-56)33(52-27)36(59)55(6-2)22(3)20-60-31-12-9-24(17-47-31)37(40,41)42/h7-19,22-23H,5-6,20-21H2,1-4H3/t22-,23-/m0/s1
InChIKeyUKSICECJJWNUHI-GOTSBHOMSA-N
XLogP6.13
TPSA172.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.76
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze N-ethyl-6-[2-[2-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-pyridinyl]triazol-4-yl]-3-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-[2-[2-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-pyridinyl]triazol-4-yl]-3-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-ethyl-6-[2-[2-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-pyridinyl]triazol-4-yl]-3-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide (CID 155048134) is N-ethyl-6-[2-[2-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-pyridinyl]triazol-4-yl]-3-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-ethyl-6-[2-[2-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-pyridinyl]triazol-4-yl]-3-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-ethyl-6-[2-[2-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-pyridinyl]triazol-4-yl]-3-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide is CCN(C(=O)c1nc(-c2cnn(-c3cccnc3C(=O)N(CC)[C@@H](C)COc3ncc(C(F)(F)F)cc3F)n2)ccc1-n1nccn1)[C@@H](C)COc1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-ethyl-6-[2-[2-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-pyridinyl]triazol-4-yl]-3-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide?
The InChIKey is UKSICECJJWNUHI-GOTSBHOMSA-N. The full InChI is InChI=1S/C38H35F7N12O4/c1-5-54(23(4)21-61-34-26(39)16-25(18-48-34)38(43,44)45)35(58)32-29(8-7-13-46-32)57-51-19-28(53-57)27-10-11-30(56-49-14-15-50-56)33(52-27)36(59)55(6-2)22(3)20-60-31-12-9-24(17-47-31)37(40,41)42/h7-19,22-23H,5-6,20-21H2,1-4H3/t22-,23-/m0/s1.
What are the key properties of N-ethyl-6-[2-[2-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-pyridinyl]triazol-4-yl]-3-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide?
N-ethyl-6-[2-[2-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-pyridinyl]triazol-4-yl]-3-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide has a molecular weight of 856.76 g/mol, XLogP of 6.13, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-[2-[2-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-3-pyridinyl]triazol-4-yl]-3-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 155048134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).