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2-ethoxy-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide

C20H18F3N5O2 — CID 177050566

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-ethoxy-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide
SMILESCCOc1cc(C(=O)NC2CCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)ccn1
InChIInChI=1S/C20H18F3N5O2/c1-2-30-18-10-13(4-7-25-18)19(29)26-14-5-8-28-16(14)11-15(27-28)12-3-6-24-17(9-12)20(21,22)23/h3-4,6-7,9-11,14H,2,5,8H2,1H3,(H,26,29)
InChIKeyQSTJRWPWRUEAAA-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.63
Rot. Bonds5

About 2-ethoxy-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide

2-ethoxy-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide (PubChem CID 177050566) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-ethoxy-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-ethoxy-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide
PubChem CID177050566
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name2-ethoxy-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide
SMILESCCOc1cc(C(=O)NC2CCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)ccn1
InChIInChI=1S/C20H18F3N5O2/c1-2-30-18-10-13(4-7-25-18)19(29)26-14-5-8-28-16(14)11-15(27-28)12-3-6-24-17(9-12)20(21,22)23/h3-4,6-7,9-11,14H,2,5,8H2,1H3,(H,26,29)
InChIKeyQSTJRWPWRUEAAA-UHFFFAOYSA-N
XLogP3.63
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide?
The IUPAC name of 2-ethoxy-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide (CID 177050566) is 2-ethoxy-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-ethoxy-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-ethoxy-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide is CCOc1cc(C(=O)NC2CCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)ccn1.
What is the InChIKey of 2-ethoxy-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide?
The InChIKey is QSTJRWPWRUEAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-2-30-18-10-13(4-7-25-18)19(29)26-14-5-8-28-16(14)11-15(27-28)12-3-6-24-17(9-12)20(21,22)23/h3-4,6-7,9-11,14H,2,5,8H2,1H3,(H,26,29).
What are the key properties of 2-ethoxy-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide?
2-ethoxy-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyridine-4-carboxamide is sourced from PubChem (CID 177050566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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