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

C40H38F7N11O4 — CID 155048123

IUPACN-ethyl-6-[2-[3-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-5-fluoro-3-(1-methylpyrazol-3-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide
SMILESCCN(C(=O)c1cccnc1-n1ncc(-c2nc(C(=O)N(CC)[C@@H](C)COc3ccc(C(F)(F)F)cn3)c(-c3ccn(C)n3)cc2F)n1)[C@@H](C)COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C40H38F7N11O4/c1-6-56(23(3)21-61-32-12-10-25(18-49-32)39(42,43)44)37(59)27-9-8-15-48-36(27)58-51-20-31(54-58)35-29(41)17-28(30-14-16-55(5)53-30)34(52-35)38(60)57(7-2)24(4)22-62-33-13-11-26(19-50-33)40(45,46)47/h8-20,23-24H,6-7,21-22H2,1-5H3/t23-,24-/m0/s1
InChIKeyHWSDEFKVMXLESB-ZEQRLZLVSA-N
MW869.80 g/mol
LogP6.95
Rot. Bonds15

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

N-ethyl-6-[2-[3-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-5-fluoro-3-(1-methylpyrazol-3-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide (PubChem CID 155048123) has the molecular formula C40H38F7N11O4 and a molecular weight of 869.80 g/mol. Its IUPAC name is N-ethyl-6-[2-[3-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-5-fluoro-3-(1-methylpyrazol-3-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-6-[2-[3-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-5-fluoro-3-(1-methylpyrazol-3-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide
PubChem CID155048123
Molecular FormulaC40H38F7N11O4
Molecular Weight869.80 g/mol
Exact Mass869.30
IUPAC NameN-ethyl-6-[2-[3-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-5-fluoro-3-(1-methylpyrazol-3-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide
SMILESCCN(C(=O)c1cccnc1-n1ncc(-c2nc(C(=O)N(CC)[C@@H](C)COc3ccc(C(F)(F)F)cn3)c(-c3ccn(C)n3)cc2F)n1)[C@@H](C)COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C40H38F7N11O4/c1-6-56(23(3)21-61-32-12-10-25(18-49-32)39(42,43)44)37(59)27-9-8-15-48-36(27)58-51-20-31(54-58)35-29(41)17-28(30-14-16-55(5)53-30)34(52-35)38(60)57(7-2)24(4)22-62-33-13-11-26(19-50-33)40(45,46)47/h8-20,23-24H,6-7,21-22H2,1-5H3/t23-,24-/m0/s1
InChIKeyHWSDEFKVMXLESB-ZEQRLZLVSA-N
XLogP6.95
TPSA159.17 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.80
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze N-ethyl-6-[2-[3-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-5-fluoro-3-(1-methylpyrazol-3-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-[3-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-5-fluoro-3-(1-methylpyrazol-3-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-ethyl-6-[2-[3-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-5-fluoro-3-(1-methylpyrazol-3-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide (CID 155048123) is N-ethyl-6-[2-[3-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-5-fluoro-3-(1-methylpyrazol-3-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-[3-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-5-fluoro-3-(1-methylpyrazol-3-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-ethyl-6-[2-[3-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-5-fluoro-3-(1-methylpyrazol-3-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide is CCN(C(=O)c1cccnc1-n1ncc(-c2nc(C(=O)N(CC)[C@@H](C)COc3ccc(C(F)(F)F)cn3)c(-c3ccn(C)n3)cc2F)n1)[C@@H](C)COc1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-ethyl-6-[2-[3-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-5-fluoro-3-(1-methylpyrazol-3-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide?
The InChIKey is HWSDEFKVMXLESB-ZEQRLZLVSA-N. The full InChI is InChI=1S/C40H38F7N11O4/c1-6-56(23(3)21-61-32-12-10-25(18-49-32)39(42,43)44)37(59)27-9-8-15-48-36(27)58-51-20-31(54-58)35-29(41)17-28(30-14-16-55(5)53-30)34(52-35)38(60)57(7-2)24(4)22-62-33-13-11-26(19-50-33)40(45,46)47/h8-20,23-24H,6-7,21-22H2,1-5H3/t23-,24-/m0/s1.
What are the key properties of N-ethyl-6-[2-[3-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-5-fluoro-3-(1-methylpyrazol-3-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide?
N-ethyl-6-[2-[3-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-5-fluoro-3-(1-methylpyrazol-3-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide has a molecular weight of 869.80 g/mol, XLogP of 6.95, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-[2-[3-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-4-yl]-5-fluoro-3-(1-methylpyrazol-3-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 155048123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).