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

C23H26F3N5O2 — CID 170980532

IUPAC[3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3R)-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-/m1/s1
InChIKeyBHINUVMRUDECDS-AVITWBNLSA-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]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone

[3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 170980532) 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]-[(3R)-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]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID170980532
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]-[(3R)-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-/m1/s1
InChIKeyBHINUVMRUDECDS-AVITWBNLSA-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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Related Compounds

5-[cyclopropyl(hydroxy)methyl]-3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol
CID 170980467
3-[C-ethyl-N-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 170980468
3-[C-ethyl-N-[1-(1-propan-2-ylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-5-carboxamide
CID 170980439
3-[N-[1-(1-cyclopentylpiperidin-4-yl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide
CID 170980411
5-bromo-3-[C-ethyl-N-[1-(oxan-4-yl)pyrazol-4-yl]carbonimidoyl]-1H-indol-2-ol
CID 170980450
3-[N-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 170980443
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(8-hydroxynaphthalen-2-yl)methanone
CID 166268507
[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 70743628
(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 42929602
(3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 103957455
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 112627387
(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727567

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]-[(3R)-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]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 170980532) is [3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3R)-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]-[(3R)-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]-[(3R)-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]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is BHINUVMRUDECDS-AVITWBNLSA-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-/m1/s1.
What are the key properties of [3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]-[(3R)-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]-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170980532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).