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

C57H54ClF7N18O6 — CID 155048129

IUPAC3-[4-[5-[4-[6-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-(triazol-2-yl)-2-pyridinyl]triazol-2-yl]-6-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-2-yl]-N-ethyl-6-methyl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide
SMILESCCN(C(=O)c1nc(-c2cnn(-c3ccc(-c4cnn(-c5ccc(C)nc5C(=O)N(CC)[C@@H](C)COc5ccc(C(F)(F)F)cn5)n4)nc3C(=O)N(CC)[C@@H](C)COc3ncc(C(F)(F)F)cc3F)n2)ccc1-n1nccn1)[C@@H](C)COc1ccc(Cl)cn1
InChIInChI=1S/C57H54ClF7N18O6/c1-8-78(33(5)29-87-47-19-12-36(24-66-47)56(60,61)62)53(84)49-45(16-11-32(4)73-49)82-71-27-43(76-82)41-15-18-46(51(75-41)55(86)80(10-3)35(7)31-89-52-39(59)23-37(25-68-52)57(63,64)65)83-72-28-42(77-83)40-14-17-44(81-69-21-22-70-81)50(74-40)54(85)79(9-2)34(6)30-88-48-20-13-38(58)26-67-48/h11-28,33-35H,8-10,29-31H2,1-7H3/t33-,34-,35-/m0/s1
InChIKeyHECKPGDXNRMWLL-IMKBVMFZSA-N
MW1255.62 g/mol
LogP9.06
Rot. Bonds23

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

3-[4-[5-[4-[6-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-(triazol-2-yl)-2-pyridinyl]triazol-2-yl]-6-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-2-yl]-N-ethyl-6-methyl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide (PubChem CID 155048129) has the molecular formula C57H54ClF7N18O6 and a molecular weight of 1255.62 g/mol. Its IUPAC name is 3-[4-[5-[4-[6-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-(triazol-2-yl)-2-pyridinyl]triazol-2-yl]-6-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-2-yl]-N-ethyl-6-methyl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[4-[5-[4-[6-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-(triazol-2-yl)-2-pyridinyl]triazol-2-yl]-6-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-2-yl]-N-ethyl-6-methyl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide
PubChem CID155048129
Molecular FormulaC57H54ClF7N18O6
Molecular Weight1255.62 g/mol
Exact Mass1254.41
IUPAC Name3-[4-[5-[4-[6-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-(triazol-2-yl)-2-pyridinyl]triazol-2-yl]-6-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-2-yl]-N-ethyl-6-methyl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide
SMILESCCN(C(=O)c1nc(-c2cnn(-c3ccc(-c4cnn(-c5ccc(C)nc5C(=O)N(CC)[C@@H](C)COc5ccc(C(F)(F)F)cn5)n4)nc3C(=O)N(CC)[C@@H](C)COc3ncc(C(F)(F)F)cc3F)n2)ccc1-n1nccn1)[C@@H](C)COc1ccc(Cl)cn1
InChIInChI=1S/C57H54ClF7N18O6/c1-8-78(33(5)29-87-47-19-12-36(24-66-47)56(60,61)62)53(84)49-45(16-11-32(4)73-49)82-71-27-43(76-82)41-15-18-46(51(75-41)55(86)80(10-3)35(7)31-89-52-39(59)23-37(25-68-52)57(63,64)65)83-72-28-42(77-83)40-14-17-44(81-69-21-22-70-81)50(74-40)54(85)79(9-2)34(6)30-88-48-20-13-38(58)26-67-48/h11-28,33-35H,8-10,29-31H2,1-7H3/t33-,34-,35-/m0/s1
InChIKeyHECKPGDXNRMWLL-IMKBVMFZSA-N
XLogP9.06
TPSA258.09 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.62
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 3-[4-[5-[4-[6-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-(triazol-2-yl)-2-pyridinyl]triazol-2-yl]-6-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-2-yl]-N-ethyl-6-methyl-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 3-[4-[5-[4-[6-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-(triazol-2-yl)-2-pyridinyl]triazol-2-yl]-6-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-2-yl]-N-ethyl-6-methyl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide?
The IUPAC name of 3-[4-[5-[4-[6-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-(triazol-2-yl)-2-pyridinyl]triazol-2-yl]-6-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-2-yl]-N-ethyl-6-methyl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide (CID 155048129) is 3-[4-[5-[4-[6-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-(triazol-2-yl)-2-pyridinyl]triazol-2-yl]-6-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-2-yl]-N-ethyl-6-methyl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-[4-[5-[4-[6-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-(triazol-2-yl)-2-pyridinyl]triazol-2-yl]-6-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-2-yl]-N-ethyl-6-methyl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-[4-[5-[4-[6-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-(triazol-2-yl)-2-pyridinyl]triazol-2-yl]-6-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-2-yl]-N-ethyl-6-methyl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide is CCN(C(=O)c1nc(-c2cnn(-c3ccc(-c4cnn(-c5ccc(C)nc5C(=O)N(CC)[C@@H](C)COc5ccc(C(F)(F)F)cn5)n4)nc3C(=O)N(CC)[C@@H](C)COc3ncc(C(F)(F)F)cc3F)n2)ccc1-n1nccn1)[C@@H](C)COc1ccc(Cl)cn1.
What is the InChIKey of 3-[4-[5-[4-[6-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-(triazol-2-yl)-2-pyridinyl]triazol-2-yl]-6-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-2-yl]-N-ethyl-6-methyl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide?
The InChIKey is HECKPGDXNRMWLL-IMKBVMFZSA-N. The full InChI is InChI=1S/C57H54ClF7N18O6/c1-8-78(33(5)29-87-47-19-12-36(24-66-47)56(60,61)62)53(84)49-45(16-11-32(4)73-49)82-71-27-43(76-82)41-15-18-46(51(75-41)55(86)80(10-3)35(7)31-89-52-39(59)23-37(25-68-52)57(63,64)65)83-72-28-42(77-83)40-14-17-44(81-69-21-22-70-81)50(74-40)54(85)79(9-2)34(6)30-88-48-20-13-38(58)26-67-48/h11-28,33-35H,8-10,29-31H2,1-7H3/t33-,34-,35-/m0/s1.
What are the key properties of 3-[4-[5-[4-[6-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-(triazol-2-yl)-2-pyridinyl]triazol-2-yl]-6-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-2-yl]-N-ethyl-6-methyl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide?
3-[4-[5-[4-[6-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-(triazol-2-yl)-2-pyridinyl]triazol-2-yl]-6-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-2-yl]-N-ethyl-6-methyl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide has a molecular weight of 1255.62 g/mol, XLogP of 9.06, 23 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-[6-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-(triazol-2-yl)-2-pyridinyl]triazol-2-yl]-6-[ethyl-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-2-pyridinyl]triazol-2-yl]-N-ethyl-6-methyl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 155048129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).