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

C20H22F3N5O2 — CID 170980355

IUPAC3-[C-ethyl-N-(1-propan-2-ylpyrazol-3-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
SMILESCC/C(=N\c1ccn(C(C)C)n1)c1c(O)[nH]c2ccc(C(=O)NCC(F)(F)F)cc12
InChIInChI=1S/C20H22F3N5O2/c1-4-14(25-16-7-8-28(27-16)11(2)3)17-13-9-12(5-6-15(13)26-19(17)30)18(29)24-10-20(21,22)23/h5-9,11,26,30H,4,10H2,1-3H3,(H,24,29)/b25-14+
InChIKeyKAHDLBQRLJEQJS-AFUMVMLFSA-N
MW421.42 g/mol
LogP4.47
Rot. Bonds6

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

3-[C-ethyl-N-(1-propan-2-ylpyrazol-3-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide (PubChem CID 170980355) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 3-[C-ethyl-N-(1-propan-2-ylpyrazol-3-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[C-ethyl-N-(1-propan-2-ylpyrazol-3-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
PubChem CID170980355
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name3-[C-ethyl-N-(1-propan-2-ylpyrazol-3-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
SMILESCC/C(=N\c1ccn(C(C)C)n1)c1c(O)[nH]c2ccc(C(=O)NCC(F)(F)F)cc12
InChIInChI=1S/C20H22F3N5O2/c1-4-14(25-16-7-8-28(27-16)11(2)3)17-13-9-12(5-6-15(13)26-19(17)30)18(29)24-10-20(21,22)23/h5-9,11,26,30H,4,10H2,1-3H3,(H,24,29)/b25-14+
InChIKeyKAHDLBQRLJEQJS-AFUMVMLFSA-N
XLogP4.47
TPSA95.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.47
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-3-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
The IUPAC name of 3-[C-ethyl-N-(1-propan-2-ylpyrazol-3-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide (CID 170980355) is 3-[C-ethyl-N-(1-propan-2-ylpyrazol-3-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[C-ethyl-N-(1-propan-2-ylpyrazol-3-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
The canonical SMILES for 3-[C-ethyl-N-(1-propan-2-ylpyrazol-3-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide is CC/C(=N\c1ccn(C(C)C)n1)c1c(O)[nH]c2ccc(C(=O)NCC(F)(F)F)cc12.
What is the InChIKey of 3-[C-ethyl-N-(1-propan-2-ylpyrazol-3-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
The InChIKey is KAHDLBQRLJEQJS-AFUMVMLFSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-4-14(25-16-7-8-28(27-16)11(2)3)17-13-9-12(5-6-15(13)26-19(17)30)18(29)24-10-20(21,22)23/h5-9,11,26,30H,4,10H2,1-3H3,(H,24,29)/b25-14+.
What are the key properties of 3-[C-ethyl-N-(1-propan-2-ylpyrazol-3-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide?
3-[C-ethyl-N-(1-propan-2-ylpyrazol-3-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 4.47, 6 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-3-yl)carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide is sourced from PubChem (CID 170980355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).