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

C40H37F7N10O4 — CID 155048130

IUPACN-ethyl-2-[1-[4-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-fluoro-3-pyridinyl]pyrazol-3-yl]-5-pyrazol-1-yl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-4-carboxamide
SMILESCCN(C(=O)c1cc(-c2ccn(-c3cncc(F)c3C(=O)N(CC)[C@@H](C)COc3ccc(C(F)(F)F)cn3)n2)ncc1-n1cccn1)[C@@H](C)COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C40H37F7N10O4/c1-5-54(24(3)22-60-34-10-8-26(17-50-34)39(42,43)44)37(58)28-16-31(49-21-32(28)56-14-7-13-52-56)30-12-15-57(53-30)33-20-48-19-29(41)36(33)38(59)55(6-2)25(4)23-61-35-11-9-27(18-51-35)40(45,46)47/h7-21,24-25H,5-6,22-23H2,1-4H3/t24-,25-/m0/s1
InChIKeyAXCDOUXRHROEMF-DQEYMECFSA-N
MW854.79 g/mol
LogP7.34
Rot. Bonds15

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

N-ethyl-2-[1-[4-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-fluoro-3-pyridinyl]pyrazol-3-yl]-5-pyrazol-1-yl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-4-carboxamide (PubChem CID 155048130) has the molecular formula C40H37F7N10O4 and a molecular weight of 854.79 g/mol. Its IUPAC name is N-ethyl-2-[1-[4-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-fluoro-3-pyridinyl]pyrazol-3-yl]-5-pyrazol-1-yl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-2-[1-[4-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-fluoro-3-pyridinyl]pyrazol-3-yl]-5-pyrazol-1-yl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-4-carboxamide
PubChem CID155048130
Molecular FormulaC40H37F7N10O4
Molecular Weight854.79 g/mol
Exact Mass854.29
IUPAC NameN-ethyl-2-[1-[4-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-fluoro-3-pyridinyl]pyrazol-3-yl]-5-pyrazol-1-yl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-4-carboxamide
SMILESCCN(C(=O)c1cc(-c2ccn(-c3cncc(F)c3C(=O)N(CC)[C@@H](C)COc3ccc(C(F)(F)F)cn3)n2)ncc1-n1cccn1)[C@@H](C)COc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C40H37F7N10O4/c1-5-54(24(3)22-60-34-10-8-26(17-50-34)39(42,43)44)37(58)28-16-31(49-21-32(28)56-14-7-13-52-56)30-12-15-57(53-30)33-20-48-19-29(41)36(33)38(59)55(6-2)25(4)23-61-35-11-9-27(18-51-35)40(45,46)47/h7-21,24-25H,5-6,22-23H2,1-4H3/t24-,25-/m0/s1
InChIKeyAXCDOUXRHROEMF-DQEYMECFSA-N
XLogP7.34
TPSA146.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.79
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[1-[4-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-fluoro-3-pyridinyl]pyrazol-3-yl]-5-pyrazol-1-yl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-ethyl-2-[1-[4-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-fluoro-3-pyridinyl]pyrazol-3-yl]-5-pyrazol-1-yl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-4-carboxamide (CID 155048130) is N-ethyl-2-[1-[4-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-fluoro-3-pyridinyl]pyrazol-3-yl]-5-pyrazol-1-yl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-ethyl-2-[1-[4-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-fluoro-3-pyridinyl]pyrazol-3-yl]-5-pyrazol-1-yl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-ethyl-2-[1-[4-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-fluoro-3-pyridinyl]pyrazol-3-yl]-5-pyrazol-1-yl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-4-carboxamide is CCN(C(=O)c1cc(-c2ccn(-c3cncc(F)c3C(=O)N(CC)[C@@H](C)COc3ccc(C(F)(F)F)cn3)n2)ncc1-n1cccn1)[C@@H](C)COc1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-ethyl-2-[1-[4-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-fluoro-3-pyridinyl]pyrazol-3-yl]-5-pyrazol-1-yl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-4-carboxamide?
The InChIKey is AXCDOUXRHROEMF-DQEYMECFSA-N. The full InChI is InChI=1S/C40H37F7N10O4/c1-5-54(24(3)22-60-34-10-8-26(17-50-34)39(42,43)44)37(58)28-16-31(49-21-32(28)56-14-7-13-52-56)30-12-15-57(53-30)33-20-48-19-29(41)36(33)38(59)55(6-2)25(4)23-61-35-11-9-27(18-51-35)40(45,46)47/h7-21,24-25H,5-6,22-23H2,1-4H3/t24-,25-/m0/s1.
What are the key properties of N-ethyl-2-[1-[4-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-fluoro-3-pyridinyl]pyrazol-3-yl]-5-pyrazol-1-yl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-4-carboxamide?
N-ethyl-2-[1-[4-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-fluoro-3-pyridinyl]pyrazol-3-yl]-5-pyrazol-1-yl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-4-carboxamide has a molecular weight of 854.79 g/mol, XLogP of 7.34, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[1-[4-[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-fluoro-3-pyridinyl]pyrazol-3-yl]-5-pyrazol-1-yl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 155048130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).