[3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone

C23H26F3N5O2 — CID 170980601

IUPAC[3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCC/C(=N\c1cnn(C(C)C)c1)c1c(O)[nH]c2ccc(C(=O)N3CC[C@H](C(F)(F)F)C3)cc12
InChIInChI=1S/C23H26F3N5O2/c1-4-18(28-16-10-27-31(12-16)13(2)3)20-17-9-14(5-6-19(17)29-21(20)32)22(33)30-8-7-15(11-30)23(24,25)26/h5-6,9-10,12-13,15,29,32H,4,7-8,11H2,1-3H3/b28-18+/t15-/m0/s1
InChIKeyBHINUVMRUDECDS-PZNMAKDTSA-N
MW461.49 g/mol
LogP5.21
Rot. Bonds5

About [3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone

[3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 170980601) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is [3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID170980601
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name[3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCC/C(=N\c1cnn(C(C)C)c1)c1c(O)[nH]c2ccc(C(=O)N3CC[C@H](C(F)(F)F)C3)cc12
InChIInChI=1S/C23H26F3N5O2/c1-4-18(28-16-10-27-31(12-16)13(2)3)20-17-9-14(5-6-19(17)29-21(20)32)22(33)30-8-7-15(11-30)23(24,25)26/h5-6,9-10,12-13,15,29,32H,4,7-8,11H2,1-3H3/b28-18+/t15-/m0/s1
InChIKeyBHINUVMRUDECDS-PZNMAKDTSA-N
XLogP5.21
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 55.21
H-Bond Donors ≤ 52
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]-2-hydroxy-1H-indol-5-yl]-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 170980601) is [3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone is CC/C(=N\c1cnn(C(C)C)c1)c1c(O)[nH]c2ccc(C(=O)N3CC[C@H](C(F)(F)F)C3)cc12.
What is the InChIKey of [3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is BHINUVMRUDECDS-PZNMAKDTSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-4-18(28-16-10-27-31(12-16)13(2)3)20-17-9-14(5-6-19(17)29-21(20)32)22(33)30-8-7-15(11-30)23(24,25)26/h5-6,9-10,12-13,15,29,32H,4,7-8,11H2,1-3H3/b28-18+/t15-/m0/s1.
What are the key properties of [3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 461.49 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 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]-2-hydroxy-1H-indol-5-yl]-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170980601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).