ethyl N-[[1-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2-hydroxyindol-3-yl]amino]carbamate

C21H16ClF3N6O4 — CID 71198778

IUPACethyl N-[[1-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2-hydroxyindol-3-yl]amino]carbamate
SMILESCCOC(=O)NNc1c(O)n(C(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)c2ccccc12
InChIInChI=1S/C21H16ClF3N6O4/c1-2-35-20(34)28-27-16-11-6-3-4-8-13(11)30(19(16)33)18(32)14-10-15(21(23,24)25)29-31(14)17-12(22)7-5-9-26-17/h3-10,27,33H,2H2,1H3,(H,28,34)
InChIKeyBDEHDIANFMXYDS-UHFFFAOYSA-N
MW508.84 g/mol
LogP4.36
Rot. Bonds5

About ethyl N-[[1-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2-hydroxyindol-3-yl]amino]carbamate

ethyl N-[[1-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2-hydroxyindol-3-yl]amino]carbamate (PubChem CID 71198778) has the molecular formula C21H16ClF3N6O4 and a molecular weight of 508.84 g/mol. Its IUPAC name is ethyl N-[[1-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2-hydroxyindol-3-yl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[1-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2-hydroxyindol-3-yl]amino]carbamate
PubChem CID71198778
Molecular FormulaC21H16ClF3N6O4
Molecular Weight508.84 g/mol
Exact Mass508.09
IUPAC Nameethyl N-[[1-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2-hydroxyindol-3-yl]amino]carbamate
SMILESCCOC(=O)NNc1c(O)n(C(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)c2ccccc12
InChIInChI=1S/C21H16ClF3N6O4/c1-2-35-20(34)28-27-16-11-6-3-4-8-13(11)30(19(16)33)18(32)14-10-15(21(23,24)25)29-31(14)17-12(22)7-5-9-26-17/h3-10,27,33H,2H2,1H3,(H,28,34)
InChIKeyBDEHDIANFMXYDS-UHFFFAOYSA-N
XLogP4.36
TPSA123.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.84
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[1-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2-hydroxyindol-3-yl]amino]carbamate?
The IUPAC name of ethyl N-[[1-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2-hydroxyindol-3-yl]amino]carbamate (CID 71198778) is ethyl N-[[1-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2-hydroxyindol-3-yl]amino]carbamate.
What is the SMILES notation for ethyl N-[[1-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2-hydroxyindol-3-yl]amino]carbamate?
The canonical SMILES for ethyl N-[[1-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2-hydroxyindol-3-yl]amino]carbamate is CCOC(=O)NNc1c(O)n(C(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)c2ccccc12.
What is the InChIKey of ethyl N-[[1-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2-hydroxyindol-3-yl]amino]carbamate?
The InChIKey is BDEHDIANFMXYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N6O4/c1-2-35-20(34)28-27-16-11-6-3-4-8-13(11)30(19(16)33)18(32)14-10-15(21(23,24)25)29-31(14)17-12(22)7-5-9-26-17/h3-10,27,33H,2H2,1H3,(H,28,34).
What are the key properties of ethyl N-[[1-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2-hydroxyindol-3-yl]amino]carbamate?
ethyl N-[[1-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2-hydroxyindol-3-yl]amino]carbamate has a molecular weight of 508.84 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[1-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2-hydroxyindol-3-yl]amino]carbamate is sourced from PubChem (CID 71198778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).