3-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide

C20H23F2N5O2 — CID 170980354

IUPAC3-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide
SMILESCC/C(=N\c1cnn(C(F)F)c1)c1c(O)[nH]c2ccc(C(=O)NCC(C)C)cc12
InChIInChI=1S/C20H23F2N5O2/c1-4-15(25-13-9-24-27(10-13)20(21)22)17-14-7-12(18(28)23-8-11(2)3)5-6-16(14)26-19(17)29/h5-7,9-11,20,26,29H,4,8H2,1-3H3,(H,23,28)/b25-15+
InChIKeyZWPYKPKHIXEQAQ-MFKUBSTISA-N
MW403.43 g/mol
LogP4.38
Rot. Bonds7

About 3-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide

3-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide (PubChem CID 170980354) has the molecular formula C20H23F2N5O2 and a molecular weight of 403.43 g/mol. Its IUPAC name is 3-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide
PubChem CID170980354
Molecular FormulaC20H23F2N5O2
Molecular Weight403.43 g/mol
Exact Mass403.18
IUPAC Name3-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide
SMILESCC/C(=N\c1cnn(C(F)F)c1)c1c(O)[nH]c2ccc(C(=O)NCC(C)C)cc12
InChIInChI=1S/C20H23F2N5O2/c1-4-15(25-13-9-24-27(10-13)20(21)22)17-14-7-12(18(28)23-8-11(2)3)5-6-16(14)26-19(17)29/h5-7,9-11,20,26,29H,4,8H2,1-3H3,(H,23,28)/b25-15+
InChIKeyZWPYKPKHIXEQAQ-MFKUBSTISA-N
XLogP4.38
TPSA95.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[C-ethyl-N-(1-propan-2-ylpyrazol-4-yl)carbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanone
CID 170980351
3-[N-[1-(1-cyclopentylpiperidin-4-yl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide
CID 170980411
[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
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-methylazetidin-3-yl)pyrazol-4-yl]carbonimidoyl]-2-hydroxy-N-methyl-1H-indole-5-carboxamide
CID 170980361
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-(C-ethyl-N-pyridin-3-ylcarbonimidoyl)-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 170980308
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-[C-ethyl-N-(2-propan-2-yl-2H-inden-5-yl)carbonimidoyl]-2-hydroxy-N-(3,3,3-trifluoropropoxy)-1H-indole-5-carboxamide
CID 171468252
3-[C-ethyl-N-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)carbonimidoyl]-2-hydroxy-N-[(1-methoxycyclopropyl)methyl]-1H-indole-5-carboxamide
CID 170980425
3-[(E)-N-[(E)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2,2,2-trifluoroethyl)-1H-indole-5-carboxamide
CID 170980434
5-bromo-3-[C-ethyl-N-(1H-pyrazol-4-yl)carbonimidoyl]-1H-indol-2-ol
CID 171468263

Frequently Asked Questions

What is the IUPAC name of 3-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide?
The IUPAC name of 3-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide (CID 170980354) is 3-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide.
What is the SMILES notation for 3-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide?
The canonical SMILES for 3-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide is CC/C(=N\c1cnn(C(F)F)c1)c1c(O)[nH]c2ccc(C(=O)NCC(C)C)cc12.
What is the InChIKey of 3-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide?
The InChIKey is ZWPYKPKHIXEQAQ-MFKUBSTISA-N. The full InChI is InChI=1S/C20H23F2N5O2/c1-4-15(25-13-9-24-27(10-13)20(21)22)17-14-7-12(18(28)23-8-11(2)3)5-6-16(14)26-19(17)29/h5-7,9-11,20,26,29H,4,8H2,1-3H3,(H,23,28)/b25-15+.
What are the key properties of 3-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide?
3-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide has a molecular weight of 403.43 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[1-(difluoromethyl)pyrazol-4-yl]-C-ethylcarbonimidoyl]-2-hydroxy-N-(2-methylpropyl)-1H-indole-5-carboxamide is sourced from PubChem (CID 170980354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).