3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(2-fluoro-2-methylpropyl)-2-hydroxy-1H-indole-5-carboxamide

C22H28FN5O2 — CID 170980579

IUPAC3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(2-fluoro-2-methylpropyl)-2-hydroxy-1H-indole-5-carboxamide
SMILESCC/C(=N\c1cnn(C(C)C)c1)c1c(O)[nH]c2ccc(C(=O)NCC(C)(C)F)cc12
InChIInChI=1S/C22H28FN5O2/c1-6-17(26-15-10-25-28(11-15)13(2)3)19-16-9-14(7-8-18(16)27-21(19)30)20(29)24-12-22(4,5)23/h7-11,13,27,30H,6,12H2,1-5H3,(H,24,29)/b26-17+
InChIKeyGQQIGCJDYJXSQT-YZSQISJMSA-N
MW413.50 g/mol
LogP4.66
Rot. Bonds7

About 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(2-fluoro-2-methylpropyl)-2-hydroxy-1H-indole-5-carboxamide

3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(2-fluoro-2-methylpropyl)-2-hydroxy-1H-indole-5-carboxamide (PubChem CID 170980579) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(2-fluoro-2-methylpropyl)-2-hydroxy-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(2-fluoro-2-methylpropyl)-2-hydroxy-1H-indole-5-carboxamide
PubChem CID170980579
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Name3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(2-fluoro-2-methylpropyl)-2-hydroxy-1H-indole-5-carboxamide
SMILESCC/C(=N\c1cnn(C(C)C)c1)c1c(O)[nH]c2ccc(C(=O)NCC(C)(C)F)cc12
InChIInChI=1S/C22H28FN5O2/c1-6-17(26-15-10-25-28(11-15)13(2)3)19-16-9-14(7-8-18(16)27-21(19)30)20(29)24-12-22(4,5)23/h7-11,13,27,30H,6,12H2,1-5H3,(H,24,29)/b26-17+
InChIKeyGQQIGCJDYJXSQT-YZSQISJMSA-N
XLogP4.66
TPSA95.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(2-fluoro-2-methylpropyl)-2-hydroxy-1H-indole-5-carboxamide?
The IUPAC name of 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(2-fluoro-2-methylpropyl)-2-hydroxy-1H-indole-5-carboxamide (CID 170980579) is 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(2-fluoro-2-methylpropyl)-2-hydroxy-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(2-fluoro-2-methylpropyl)-2-hydroxy-1H-indole-5-carboxamide?
The canonical SMILES for 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(2-fluoro-2-methylpropyl)-2-hydroxy-1H-indole-5-carboxamide is CC/C(=N\c1cnn(C(C)C)c1)c1c(O)[nH]c2ccc(C(=O)NCC(C)(C)F)cc12.
What is the InChIKey of 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(2-fluoro-2-methylpropyl)-2-hydroxy-1H-indole-5-carboxamide?
The InChIKey is GQQIGCJDYJXSQT-YZSQISJMSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-6-17(26-15-10-25-28(11-15)13(2)3)19-16-9-14(7-8-18(16)27-21(19)30)20(29)24-12-22(4,5)23/h7-11,13,27,30H,6,12H2,1-5H3,(H,24,29)/b26-17+.
What are the key properties of 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(2-fluoro-2-methylpropyl)-2-hydroxy-1H-indole-5-carboxamide?
3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(2-fluoro-2-methylpropyl)-2-hydroxy-1H-indole-5-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-N-(2-fluoro-2-methylpropyl)-2-hydroxy-1H-indole-5-carboxamide is sourced from PubChem (CID 170980579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).