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

C39H39F6N13O4 — CID 155048132

IUPACN-ethyl-5-[2-[3-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]-6-methyl-2-pyridinyl]triazol-4-yl]-6-methyl-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-3-carboxamide
SMILESCCN(C(=O)c1ccc(C)nc1-n1ncc(-c2cc(C(=O)N(CC)[C@@H](C)COc3ccc(C(F)(F)F)cn3)c(-n3nccn3)nc2C)n1)[C@@H](C)COc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C39H39F6N13O4/c1-7-55(24(5)21-62-37-47-17-27(18-48-37)39(43,44)45)35(59)28-11-9-22(3)52-33(28)58-51-19-31(54-58)29-15-30(34(53-25(29)6)57-49-13-14-50-57)36(60)56(8-2)23(4)20-61-32-12-10-26(16-46-32)38(40,41)42/h9-19,23-24H,7-8,20-21H2,1-6H3/t23-,24-/m0/s1
InChIKeyNICGVPOILLEMAO-ZEQRLZLVSA-N
MW867.82 g/mol
LogP6.00
Rot. Bonds15

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

N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]-6-methyl-2-pyridinyl]triazol-4-yl]-6-methyl-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-3-carboxamide (PubChem CID 155048132) has the molecular formula C39H39F6N13O4 and a molecular weight of 867.82 g/mol. Its IUPAC name is N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]-6-methyl-2-pyridinyl]triazol-4-yl]-6-methyl-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-[2-[3-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]-6-methyl-2-pyridinyl]triazol-4-yl]-6-methyl-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-3-carboxamide
PubChem CID155048132
Molecular FormulaC39H39F6N13O4
Molecular Weight867.82 g/mol
Exact Mass867.32
IUPAC NameN-ethyl-5-[2-[3-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]-6-methyl-2-pyridinyl]triazol-4-yl]-6-methyl-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-3-carboxamide
SMILESCCN(C(=O)c1ccc(C)nc1-n1ncc(-c2cc(C(=O)N(CC)[C@@H](C)COc3ccc(C(F)(F)F)cn3)c(-n3nccn3)nc2C)n1)[C@@H](C)COc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C39H39F6N13O4/c1-7-55(24(5)21-62-37-47-17-27(18-48-37)39(43,44)45)35(59)28-11-9-22(3)52-33(28)58-51-19-31(54-58)29-15-30(34(53-25(29)6)57-49-13-14-50-57)36(60)56(8-2)23(4)20-61-32-12-10-26(16-46-32)38(40,41)42/h9-19,23-24H,7-8,20-21H2,1-6H3/t23-,24-/m0/s1
InChIKeyNICGVPOILLEMAO-ZEQRLZLVSA-N
XLogP6.00
TPSA184.95 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.82
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]-6-methyl-2-pyridinyl]triazol-4-yl]-6-methyl-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]-6-methyl-2-pyridinyl]triazol-4-yl]-6-methyl-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-3-carboxamide (CID 155048132) is N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]-6-methyl-2-pyridinyl]triazol-4-yl]-6-methyl-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]-6-methyl-2-pyridinyl]triazol-4-yl]-6-methyl-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]-6-methyl-2-pyridinyl]triazol-4-yl]-6-methyl-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-3-carboxamide is CCN(C(=O)c1ccc(C)nc1-n1ncc(-c2cc(C(=O)N(CC)[C@@H](C)COc3ccc(C(F)(F)F)cn3)c(-n3nccn3)nc2C)n1)[C@@H](C)COc1ncc(C(F)(F)F)cn1.
What is the InChIKey of N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]-6-methyl-2-pyridinyl]triazol-4-yl]-6-methyl-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-3-carboxamide?
The InChIKey is NICGVPOILLEMAO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C39H39F6N13O4/c1-7-55(24(5)21-62-37-47-17-27(18-48-37)39(43,44)45)35(59)28-11-9-22(3)52-33(28)58-51-19-31(54-58)29-15-30(34(53-25(29)6)57-49-13-14-50-57)36(60)56(8-2)23(4)20-61-32-12-10-26(16-46-32)38(40,41)42/h9-19,23-24H,7-8,20-21H2,1-6H3/t23-,24-/m0/s1.
What are the key properties of N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]-6-methyl-2-pyridinyl]triazol-4-yl]-6-methyl-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-3-carboxamide?
N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]-6-methyl-2-pyridinyl]triazol-4-yl]-6-methyl-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-3-carboxamide has a molecular weight of 867.82 g/mol, XLogP of 6.00, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[2-[3-[ethyl-[(2S)-1-[5-(trifluoromethyl)pyrimidin-2-yl]oxypropan-2-yl]carbamoyl]-6-methyl-2-pyridinyl]triazol-4-yl]-6-methyl-2-(triazol-2-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155048132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).